(2S)-4-(cyanomethyl)-2-methylpyrrolidine-1-carboxylic acid

C8H12N2O2 — CID 139490666

IUPAC(2S)-4-(cyanomethyl)-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1CC(CC#N)CN1C(=O)O
InChIInChI=1S/C8H12N2O2/c1-6-4-7(2-3-9)5-10(6)8(11)12/h6-7H,2,4-5H2,1H3,(H,11,12)/t6-,7?/m0/s1
InChIKeyALXNGAVEVQXRCL-PKPIPKONSA-N
MW168.20 g/mol
LogP1.29
Rot. Bonds1

About (2S)-4-(cyanomethyl)-2-methylpyrrolidine-1-carboxylic acid

(2S)-4-(cyanomethyl)-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 139490666) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (2S)-4-(cyanomethyl)-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(cyanomethyl)-2-methylpyrrolidine-1-carboxylic acid
PubChem CID139490666
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(2S)-4-(cyanomethyl)-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1CC(CC#N)CN1C(=O)O
InChIInChI=1S/C8H12N2O2/c1-6-4-7(2-3-9)5-10(6)8(11)12/h6-7H,2,4-5H2,1H3,(H,11,12)/t6-,7?/m0/s1
InChIKeyALXNGAVEVQXRCL-PKPIPKONSA-N
XLogP1.29
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(cyanomethyl)-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-4-(cyanomethyl)-2-methylpyrrolidine-1-carboxylic acid (CID 139490666) is (2S)-4-(cyanomethyl)-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-(cyanomethyl)-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-4-(cyanomethyl)-2-methylpyrrolidine-1-carboxylic acid is C[C@H]1CC(CC#N)CN1C(=O)O.
What is the InChIKey of (2S)-4-(cyanomethyl)-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is ALXNGAVEVQXRCL-PKPIPKONSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6-4-7(2-3-9)5-10(6)8(11)12/h6-7H,2,4-5H2,1H3,(H,11,12)/t6-,7?/m0/s1.
What are the key properties of (2S)-4-(cyanomethyl)-2-methylpyrrolidine-1-carboxylic acid?
(2S)-4-(cyanomethyl)-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(cyanomethyl)-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139490666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).