tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate

C14H27N3O3 — CID 54459116

IUPACtert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN1CCC[C@H]1C(N)=O
InChIInChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)16-8-4-5-9-17-10-6-7-11(17)12(15)18/h11H,4-10H2,1-3H3,(H2,15,18)(H,16,19)/t11-/m0/s1
InChIKeyXAIPOVCOHAUUHO-NSHDSACASA-N
MW285.39 g/mol
LogP1.24
Rot. Bonds6

About tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate

tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate (PubChem CID 54459116) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate
PubChem CID54459116
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Nametert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN1CCC[C@H]1C(N)=O
InChIInChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)16-8-4-5-9-17-10-6-7-11(17)12(15)18/h11H,4-10H2,1-3H3,(H2,15,18)(H,16,19)/t11-/m0/s1
InChIKeyXAIPOVCOHAUUHO-NSHDSACASA-N
XLogP1.24
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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'}

Analyze tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid
CID 175604221
1-butylpyrrolidine-2-carboxamide
CID 19388617
tert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate
CID 103821611
tert-butyl N-[5-(3-carbamoylpyrrolidin-1-yl)pentyl]carbamate
CID 126820899
(2S)-1-(3-hydroxypropyl)pyrrolidine-2-carboxamide
CID 45116058
tert-butyl N-[2-(2-ethylpyrrolidin-1-yl)ethyl]carbamate
CID 68883286
1-(5-oxohexyl)pyrrolidine-2-carboxamide
CID 62050782
(2S)-1-[4,5-dioxo-5-(4-oxopentylamino)pentyl]pyrrolidine-2-carboxamide
CID 160509958
1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)pyrrolidine-2-carboxamide
CID 65247183
tert-butyl (2S)-1-butylpyrrolidine-2-carboxylate
CID 81002235
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
acetic acid;(2S)-1-butylpyrrolidine-2-carboxamide
CID 174327126

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate (CID 54459116) is tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate is CC(C)(C)OC(=O)NCCCCN1CCC[C@H]1C(N)=O.
What is the InChIKey of tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate?
The InChIKey is XAIPOVCOHAUUHO-NSHDSACASA-N. The full InChI is InChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)16-8-4-5-9-17-10-6-7-11(17)12(15)18/h11H,4-10H2,1-3H3,(H2,15,18)(H,16,19)/t11-/m0/s1.
What are the key properties of tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate?
tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate has a molecular weight of 285.39 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate is sourced from PubChem (CID 54459116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).