tert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate

C17H31N3O4 — CID 75447651

IUPACtert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCN(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N(C)CC
InChIInChI=1S/C17H31N3O4/c1-8-18(6)14(21)12-10-20(16(23)24-17(3,4)5)11-13(12)15(22)19(7)9-2/h12-13H,8-11H2,1-7H3/t12-,13-/m0/s1
InChIKeyYPRDUEVUEGHAIY-STQMWFEESA-N
MW341.45 g/mol
LogP1.43
Rot. Bonds4

About tert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 75447651) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID75447651
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Nametert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCN(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N(C)CC
InChIInChI=1S/C17H31N3O4/c1-8-18(6)14(21)12-10-20(16(23)24-17(3,4)5)11-13(12)15(22)19(7)9-2/h12-13H,8-11H2,1-7H3/t12-,13-/m0/s1
InChIKeyYPRDUEVUEGHAIY-STQMWFEESA-N
XLogP1.43
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[ethyl(methyl)amino]azetidine-1-carboxylate
CID 71258498
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 58557112
tert-butyl 3-[2-[ethyl(methyl)amino]ethylamino]azetidine-1-carboxylate
CID 63302739
tert-butyl 3-[[ethyl(methyl)carbamoyl]amino]piperidine-1-carboxylate
CID 126812951
tert-butyl 3-[2-(diethylamino)ethylamino]azetidine-1-carboxylate
CID 63302669
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 6-(dimethylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 69499244
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
tert-butyl (5R)-6-(ethylaminomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175415692

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate (CID 75447651) is tert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate is CCN(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N(C)CC.
What is the InChIKey of tert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YPRDUEVUEGHAIY-STQMWFEESA-N. The full InChI is InChI=1S/C17H31N3O4/c1-8-18(6)14(21)12-10-20(16(23)24-17(3,4)5)11-13(12)15(22)19(7)9-2/h12-13H,8-11H2,1-7H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 75447651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).