tert-butyl N-(3-cyano-3-pyrrolidin-1-ylpropyl)carbamate

C13H23N3O2 — CID 102730817

IUPACtert-butyl N-(3-cyano-3-pyrrolidin-1-ylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCC(C#N)N1CCCC1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)18-12(17)15-7-6-11(10-14)16-8-4-5-9-16/h11H,4-9H2,1-3H3,(H,15,17)
InChIKeyBJLKGVUJSUMEMP-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.89
Rot. Bonds4

About tert-butyl N-(3-cyano-3-pyrrolidin-1-ylpropyl)carbamate

tert-butyl N-(3-cyano-3-pyrrolidin-1-ylpropyl)carbamate (PubChem CID 102730817) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is tert-butyl N-(3-cyano-3-pyrrolidin-1-ylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-cyano-3-pyrrolidin-1-ylpropyl)carbamate
PubChem CID102730817
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nametert-butyl N-(3-cyano-3-pyrrolidin-1-ylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCC(C#N)N1CCCC1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)18-12(17)15-7-6-11(10-14)16-8-4-5-9-16/h11H,4-9H2,1-3H3,(H,15,17)
InChIKeyBJLKGVUJSUMEMP-UHFFFAOYSA-N
XLogP1.89
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(3-cyano-3-piperidin-1-ylpropyl)carbamate
CID 102730820
tert-butyl N-(2-cyano-2-morpholin-4-ylethyl)carbamate
CID 102730821
tert-butyl N-[2-cyano-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]carbamate
CID 59773449
tert-butyl N-(4-amino-3-piperidin-1-ylbutyl)carbamate
CID 102729464
tert-butyl N-[(2R)-2-pyrrolidin-1-ylpropyl]carbamate
CID 174442745
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902
tert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate
CID 102730779
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-[3-amino-2-(azocan-1-yl)propyl]carbamate
CID 102729511
tert-butyl N-[(1R)-2-fluoro-1-pyrrolidin-1-ylethyl]carbamate
CID 139781998
tert-butyl N-[(4S)-5-amino-3-hydroxy-4-methylpentyl]carbamate
CID 175626004

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-cyano-3-pyrrolidin-1-ylpropyl)carbamate?
The IUPAC name of tert-butyl N-(3-cyano-3-pyrrolidin-1-ylpropyl)carbamate (CID 102730817) is tert-butyl N-(3-cyano-3-pyrrolidin-1-ylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-cyano-3-pyrrolidin-1-ylpropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-cyano-3-pyrrolidin-1-ylpropyl)carbamate is CC(C)(C)OC(=O)NCCC(C#N)N1CCCC1.
What is the InChIKey of tert-butyl N-(3-cyano-3-pyrrolidin-1-ylpropyl)carbamate?
The InChIKey is BJLKGVUJSUMEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-13(2,3)18-12(17)15-7-6-11(10-14)16-8-4-5-9-16/h11H,4-9H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-(3-cyano-3-pyrrolidin-1-ylpropyl)carbamate?
tert-butyl N-(3-cyano-3-pyrrolidin-1-ylpropyl)carbamate has a molecular weight of 253.35 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-cyano-3-pyrrolidin-1-ylpropyl)carbamate is sourced from PubChem (CID 102730817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).