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

C11H17N3 — CID 130665458

IUPAC(3S)-3-amino-3-(1-tert-butylpyrrol-3-yl)propanenitrile
SMILESCC(C)(C)n1ccc([C@@H](N)CC#N)c1
InChIInChI=1S/C11H17N3/c1-11(2,3)14-7-5-9(8-14)10(13)4-6-12/h5,7-8,10H,4,13H2,1-3H3/t10-/m0/s1
InChIKeyLFMOWSNJXRRFEW-JTQLQIEISA-N
MW191.28 g/mol
LogP2.16
Rot. Bonds2

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

(3S)-3-amino-3-(1-tert-butylpyrrol-3-yl)propanenitrile (PubChem CID 130665458) 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-3-yl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(1-tert-butylpyrrol-3-yl)propanenitrile
PubChem CID130665458
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name(3S)-3-amino-3-(1-tert-butylpyrrol-3-yl)propanenitrile
SMILESCC(C)(C)n1ccc([C@@H](N)CC#N)c1
InChIInChI=1S/C11H17N3/c1-11(2,3)14-7-5-9(8-14)10(13)4-6-12/h5,7-8,10H,4,13H2,1-3H3/t10-/m0/s1
InChIKeyLFMOWSNJXRRFEW-JTQLQIEISA-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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(1-tert-butylpyrrol-3-yl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(1-tert-butylpyrrol-3-yl)propanenitrile (CID 130665458) is (3S)-3-amino-3-(1-tert-butylpyrrol-3-yl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(1-tert-butylpyrrol-3-yl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(1-tert-butylpyrrol-3-yl)propanenitrile is CC(C)(C)n1ccc([C@@H](N)CC#N)c1.
What is the InChIKey of (3S)-3-amino-3-(1-tert-butylpyrrol-3-yl)propanenitrile?
The InChIKey is LFMOWSNJXRRFEW-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17N3/c1-11(2,3)14-7-5-9(8-14)10(13)4-6-12/h5,7-8,10H,4,13H2,1-3H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-3-(1-tert-butylpyrrol-3-yl)propanenitrile?
(3S)-3-amino-3-(1-tert-butylpyrrol-3-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-3-yl)propanenitrile is sourced from PubChem (CID 130665458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).