3-bromopropanenitrile;1-O-tert-butyl 2-O-methyl 2-(3-aminopropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(2-cyanoethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl 10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate;1,9-diazaspiro[4.5]decan-10-one

C63H107BrN10O16 — CID 160730860

IUPAC3-bromopropanenitrile;1-O-tert-butyl 2-O-methyl 2-(3-aminopropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(2-cyanoethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl 10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate;1,9-diazaspiro[4.5]decan-10-one
SMILESCC(C)(C)OC(=O)N1CCCC12CCCNC2=O.COC(=O)C1(CCC#N)CCCN1C(=O)OC(C)(C)C.COC(=O)C1(CCCN)CCCN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.N#CCCBr.O=C1NCCCC12CCCN2
InChIInChI=1S/C14H26N2O4.C14H22N2O4.C13H22N2O3.C11H19NO4.C8H14N2O.C3H4BrN/c2*1-13(2,3)20-12(18)16-10-6-8-14(16,7-5-9-15)11(17)19-4;1-12(2,3)18-11(17)15-9-5-7-13(15)6-4-8-14-10(13)16;1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4;11-7-8(3-1-5-9-7)4-2-6-10-8;4-2-1-3-5/h5-10,15H2,1-4H3;5-8,10H2,1-4H3;4-9H2,1-3H3,(H,14,16);8H,5-7H2,1-4H3;10H,1-6H2,(H,9,11);1-2H2/t;;;8-;;/m...0../s1
InChIKeyRUHXNYRCYORUEQ-YGEMNNGASA-N
MW1340.51 g/mol
LogP8.44
Rot. Bonds9

About 3-bromopropanenitrile;1-O-tert-butyl 2-O-methyl 2-(3-aminopropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(2-cyanoethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl 10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate;1,9-diazaspiro[4.5]decan-10-one

3-bromopropanenitrile;1-O-tert-butyl 2-O-methyl 2-(3-aminopropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(2-cyanoethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl 10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate;1,9-diazaspiro[4.5]decan-10-one (PubChem CID 160730860) has the molecular formula C63H107BrN10O16 and a molecular weight of 1340.51 g/mol. Its IUPAC name is 3-bromopropanenitrile;1-O-tert-butyl 2-O-methyl 2-(3-aminopropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(2-cyanoethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl 10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate;1,9-diazaspiro[4.5]decan-10-one.

Molecular Properties

Compound Name3-bromopropanenitrile;1-O-tert-butyl 2-O-methyl 2-(3-aminopropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(2-cyanoethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl 10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate;1,9-diazaspiro[4.5]decan-10-one
PubChem CID160730860
Molecular FormulaC63H107BrN10O16
Molecular Weight1340.51 g/mol
Exact Mass1338.70
IUPAC Name3-bromopropanenitrile;1-O-tert-butyl 2-O-methyl 2-(3-aminopropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(2-cyanoethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl 10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate;1,9-diazaspiro[4.5]decan-10-one
SMILESCC(C)(C)OC(=O)N1CCCC12CCCNC2=O.COC(=O)C1(CCC#N)CCCN1C(=O)OC(C)(C)C.COC(=O)C1(CCCN)CCCN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.N#CCCBr.O=C1NCCCC12CCCN2
InChIInChI=1S/C14H26N2O4.C14H22N2O4.C13H22N2O3.C11H19NO4.C8H14N2O.C3H4BrN/c2*1-13(2,3)20-12(18)16-10-6-8-14(16,7-5-9-15)11(17)19-4;1-12(2,3)18-11(17)15-9-5-7-13(15)6-4-8-14-10(13)16;1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4;11-7-8(3-1-5-9-7)4-2-6-10-8;4-2-1-3-5/h5-10,15H2,1-4H3;5-8,10H2,1-4H3;4-9H2,1-3H3,(H,14,16);8H,5-7H2,1-4H3;10H,1-6H2,(H,9,11);1-2H2/t;;;8-;;/m...0../s1
InChIKeyRUHXNYRCYORUEQ-YGEMNNGASA-N
XLogP8.44
TPSA340.89 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.51
LogP ≤ 58.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromopropanenitrile;1-O-tert-butyl 2-O-methyl 2-(3-aminopropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(2-cyanoethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl 10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate;1,9-diazaspiro[4.5]decan-10-one with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate
CID 86586305
tert-butyl 12-oxo-1,11-diazaspiro[5.6]dodecane-1-carboxylate
CID 139383963
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate
CID 104808923
1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
CID 113345952
1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 103886310
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099364
1-O-tert-butyl 2-O-methyl 2-(2-hydroxyethyl)piperidine-1,2-dicarboxylate
CID 139654810
tert-butyl 2-[(5R)-7-(2-amino-2-oxoethyl)-6-oxo-1,7-diazaspiro[4.4]nonane-1-carbonyl]pyrrolidine-1-carboxylate
CID 10250034
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606
azetidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl azetidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-benzylazetidine-1,2-dicarboxylate;methyl azetidine-2-carboxylate;hydrochloride
CID 158010630
tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
CID 102225545

Frequently Asked Questions

What is the IUPAC name of 3-bromopropanenitrile;1-O-tert-butyl 2-O-methyl 2-(3-aminopropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(2-cyanoethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl 10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate;1,9-diazaspiro[4.5]decan-10-one?
The IUPAC name of 3-bromopropanenitrile;1-O-tert-butyl 2-O-methyl 2-(3-aminopropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(2-cyanoethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl 10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate;1,9-diazaspiro[4.5]decan-10-one (CID 160730860) is 3-bromopropanenitrile;1-O-tert-butyl 2-O-methyl 2-(3-aminopropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(2-cyanoethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl 10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate;1,9-diazaspiro[4.5]decan-10-one.
What is the SMILES notation for 3-bromopropanenitrile;1-O-tert-butyl 2-O-methyl 2-(3-aminopropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(2-cyanoethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl 10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate;1,9-diazaspiro[4.5]decan-10-one?
The canonical SMILES for 3-bromopropanenitrile;1-O-tert-butyl 2-O-methyl 2-(3-aminopropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(2-cyanoethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl 10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate;1,9-diazaspiro[4.5]decan-10-one is CC(C)(C)OC(=O)N1CCCC12CCCNC2=O.COC(=O)C1(CCC#N)CCCN1C(=O)OC(C)(C)C.COC(=O)C1(CCCN)CCCN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.N#CCCBr.O=C1NCCCC12CCCN2.
What is the InChIKey of 3-bromopropanenitrile;1-O-tert-butyl 2-O-methyl 2-(3-aminopropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(2-cyanoethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl 10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate;1,9-diazaspiro[4.5]decan-10-one?
The InChIKey is RUHXNYRCYORUEQ-YGEMNNGASA-N. The full InChI is InChI=1S/C14H26N2O4.C14H22N2O4.C13H22N2O3.C11H19NO4.C8H14N2O.C3H4BrN/c2*1-13(2,3)20-12(18)16-10-6-8-14(16,7-5-9-15)11(17)19-4;1-12(2,3)18-11(17)15-9-5-7-13(15)6-4-8-14-10(13)16;1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4;11-7-8(3-1-5-9-7)4-2-6-10-8;4-2-1-3-5/h5-10,15H2,1-4H3;5-8,10H2,1-4H3;4-9H2,1-3H3,(H,14,16);8H,5-7H2,1-4H3;10H,1-6H2,(H,9,11);1-2H2/t;;;8-;;/m...0../s1.
What are the key properties of 3-bromopropanenitrile;1-O-tert-butyl 2-O-methyl 2-(3-aminopropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(2-cyanoethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl 10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate;1,9-diazaspiro[4.5]decan-10-one?
3-bromopropanenitrile;1-O-tert-butyl 2-O-methyl 2-(3-aminopropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(2-cyanoethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl 10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate;1,9-diazaspiro[4.5]decan-10-one has a molecular weight of 1340.51 g/mol, XLogP of 8.44, 9 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropanenitrile;1-O-tert-butyl 2-O-methyl 2-(3-aminopropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(2-cyanoethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl 10-oxo-1,9-diazaspiro[4.5]decane-1-carboxylate;1,9-diazaspiro[4.5]decan-10-one is sourced from PubChem (CID 160730860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).