2-[(4S)-4-methylpyrrolidin-2-yl]acetonitrile

C7H12N2 — CID 170704101

IUPAC2-[(4S)-4-methylpyrrolidin-2-yl]acetonitrile
SMILESC[C@@H]1CNC(CC#N)C1
InChIInChI=1S/C7H12N2/c1-6-4-7(2-3-8)9-5-6/h6-7,9H,2,4-5H2,1H3/t6-,7?/m0/s1
InChIKeyICKNMQQYOGBPDX-PKPIPKONSA-N
MW124.19 g/mol
LogP0.90
Rot. Bonds1

About 2-[(4S)-4-methylpyrrolidin-2-yl]acetonitrile

2-[(4S)-4-methylpyrrolidin-2-yl]acetonitrile (PubChem CID 170704101) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 2-[(4S)-4-methylpyrrolidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4S)-4-methylpyrrolidin-2-yl]acetonitrile
PubChem CID170704101
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name2-[(4S)-4-methylpyrrolidin-2-yl]acetonitrile
SMILESC[C@@H]1CNC(CC#N)C1
InChIInChI=1S/C7H12N2/c1-6-4-7(2-3-8)9-5-6/h6-7,9H,2,4-5H2,1H3/t6-,7?/m0/s1
InChIKeyICKNMQQYOGBPDX-PKPIPKONSA-N
XLogP0.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2S,4R)-4-methoxypyrrolidin-2-yl]acetonitrile
CID 118498498
[(4R)-4-methylpyrrolidin-2-yl]methanol
CID 149144026
2-(fluoromethyl)-4-methylpyrrolidine;hydrochloride
CID 138114248
[(2R,4S)-4-methylpyrrolidin-2-yl]methanol;hydrochloride
CID 68644094
N-methyl-1-[(2R,4R)-4-methylpyrrolidin-2-yl]methanamine
CID 147487511
ethane;4-methyl-2-propylpyrrolidine
CID 170743275
N,N-dimethyl-1-(4-methylpyrrolidin-2-yl)methanamine;ethane
CID 168883366
(2S,4S)-2-hexyl-4-methylpyrrolidine
CID 101063075
2-methylpropane;2-piperazin-2-ylacetonitrile
CID 162736664
2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605138
2-chloro-N-[[(2S)-4-methylpyrrolidin-2-yl]methyl]ethanamine
CID 131967910
2-[(3S)-6-methylpiperidin-3-yl]acetonitrile
CID 159706761

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-methylpyrrolidin-2-yl]acetonitrile?
The IUPAC name of 2-[(4S)-4-methylpyrrolidin-2-yl]acetonitrile (CID 170704101) is 2-[(4S)-4-methylpyrrolidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(4S)-4-methylpyrrolidin-2-yl]acetonitrile?
The canonical SMILES for 2-[(4S)-4-methylpyrrolidin-2-yl]acetonitrile is C[C@@H]1CNC(CC#N)C1.
What is the InChIKey of 2-[(4S)-4-methylpyrrolidin-2-yl]acetonitrile?
The InChIKey is ICKNMQQYOGBPDX-PKPIPKONSA-N. The full InChI is InChI=1S/C7H12N2/c1-6-4-7(2-3-8)9-5-6/h6-7,9H,2,4-5H2,1H3/t6-,7?/m0/s1.
What are the key properties of 2-[(4S)-4-methylpyrrolidin-2-yl]acetonitrile?
2-[(4S)-4-methylpyrrolidin-2-yl]acetonitrile has a molecular weight of 124.19 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-methylpyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 170704101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).