(3S)-3-amino-3-(1-tert-butylpyrrol-2-yl)propanenitrile

C11H17N3 — CID 130614434

IUPAC(3S)-3-amino-3-(1-tert-butylpyrrol-2-yl)propanenitrile
SMILESCC(C)(C)n1cccc1[C@@H](N)CC#N
InChIInChI=1S/C11H17N3/c1-11(2,3)14-8-4-5-10(14)9(13)6-7-12/h4-5,8-9H,6,13H2,1-3H3/t9-/m0/s1
InChIKeyMDNASKVCEVEVHC-VIFPVBQESA-N
MW191.28 g/mol
LogP2.16
Rot. Bonds2

About (3S)-3-amino-3-(1-tert-butylpyrrol-2-yl)propanenitrile

(3S)-3-amino-3-(1-tert-butylpyrrol-2-yl)propanenitrile (PubChem CID 130614434) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is (3S)-3-amino-3-(1-tert-butylpyrrol-2-yl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(1-tert-butylpyrrol-2-yl)propanenitrile
PubChem CID130614434
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name(3S)-3-amino-3-(1-tert-butylpyrrol-2-yl)propanenitrile
SMILESCC(C)(C)n1cccc1[C@@H](N)CC#N
InChIInChI=1S/C11H17N3/c1-11(2,3)14-8-4-5-10(14)9(13)6-7-12/h4-5,8-9H,6,13H2,1-3H3/t9-/m0/s1
InChIKeyMDNASKVCEVEVHC-VIFPVBQESA-N
XLogP2.16
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-amino-3-(1-tert-butylpyrrol-2-yl)propanenitrile 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

(1R)-1-(1-tert-butylpyrrol-2-yl)ethanamine
CID 55277235
(3S)-3-amino-3-(1-tert-butylpyrrol-3-yl)propanenitrile
CID 130665458
(3R)-3-amino-3-(1-tert-butylpyrrol-3-yl)propanenitrile
CID 55277492
(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride
CID 171260201
3-amino-3-(4-propan-2-ylphenyl)propanenitrile
CID 55271456
4-[(1S)-1-amino-2-cyanoethyl]benzoic acid
CID 130706454
3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile
CID 130969797
(3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile
CID 171260053
(3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride
CID 171260081
(3S)-3-amino-3-(4-ethylphenyl)propanenitrile
CID 95435347
3-amino-3-(5-methylfuran-2-yl)propanenitrile
CID 55292038
(3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride
CID 171259948

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(1-tert-butylpyrrol-2-yl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(1-tert-butylpyrrol-2-yl)propanenitrile (CID 130614434) is (3S)-3-amino-3-(1-tert-butylpyrrol-2-yl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(1-tert-butylpyrrol-2-yl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(1-tert-butylpyrrol-2-yl)propanenitrile is CC(C)(C)n1cccc1[C@@H](N)CC#N.
What is the InChIKey of (3S)-3-amino-3-(1-tert-butylpyrrol-2-yl)propanenitrile?
The InChIKey is MDNASKVCEVEVHC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17N3/c1-11(2,3)14-8-4-5-10(14)9(13)6-7-12/h4-5,8-9H,6,13H2,1-3H3/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(1-tert-butylpyrrol-2-yl)propanenitrile?
(3S)-3-amino-3-(1-tert-butylpyrrol-2-yl)propanenitrile has a molecular weight of 191.28 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(1-tert-butylpyrrol-2-yl)propanenitrile is sourced from PubChem (CID 130614434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).