tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate

C14H27N3O3 — CID 102225545

IUPACtert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCCCN
InChIInChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)17-10-6-7-11(17)12(18)16-9-5-4-8-15/h11H,4-10,15H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyPYEIYAGVPZIEPU-NSHDSACASA-N
MW285.39 g/mol
LogP1.24
Rot. Bonds5

About tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 102225545) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID102225545
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Nametert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCCCN
InChIInChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)17-10-6-7-11(17)12(18)16-9-5-4-8-15/h11H,4-10,15H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyPYEIYAGVPZIEPU-NSHDSACASA-N
XLogP1.24
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 11057426
tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 102225547
tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate
CID 21019257
tert-butyl (2S)-2-[[6-(diethylamino)-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 132529318
tert-butyl (2R)-2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 70050480
tert-butyl 2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 57153522
tert-butyl (2R)-2-(octylcarbamoyl)piperidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 160831037
tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate
CID 58606947
tert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-1-carboxylate
CID 134830765
tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769436
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
tert-butyl 2-[2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142730493

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate (CID 102225545) is tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCCCN.
What is the InChIKey of tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is PYEIYAGVPZIEPU-NSHDSACASA-N. The full InChI is InChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)17-10-6-7-11(17)12(18)16-9-5-4-8-15/h11H,4-10,15H2,1-3H3,(H,16,18)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102225545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).