(3S)-3-cyanopyrrolidine-1-carboxylic acid

C6H8N2O2 — CID 69136165

IUPAC(3S)-3-cyanopyrrolidine-1-carboxylic acid
SMILESN#C[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C6H8N2O2/c7-3-5-1-2-8(4-5)6(9)10/h5H,1-2,4H2,(H,9,10)/t5-/m1/s1
InChIKeyPPOWMCSRGZPKTD-RXMQYKEDSA-N
MW140.14 g/mol
LogP0.51
Rot. Bonds

About (3S)-3-cyanopyrrolidine-1-carboxylic acid

(3S)-3-cyanopyrrolidine-1-carboxylic acid (PubChem CID 69136165) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is (3S)-3-cyanopyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-cyanopyrrolidine-1-carboxylic acid
PubChem CID69136165
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name(3S)-3-cyanopyrrolidine-1-carboxylic acid
SMILESN#C[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C6H8N2O2/c7-3-5-1-2-8(4-5)6(9)10/h5H,1-2,4H2,(H,9,10)/t5-/m1/s1
InChIKeyPPOWMCSRGZPKTD-RXMQYKEDSA-N
XLogP0.51
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyanopyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-cyanopyrrolidine-1-carboxylic acid (CID 69136165) is (3S)-3-cyanopyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-cyanopyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-cyanopyrrolidine-1-carboxylic acid is N#C[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-cyanopyrrolidine-1-carboxylic acid?
The InChIKey is PPOWMCSRGZPKTD-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H8N2O2/c7-3-5-1-2-8(4-5)6(9)10/h5H,1-2,4H2,(H,9,10)/t5-/m1/s1.
What are the key properties of (3S)-3-cyanopyrrolidine-1-carboxylic acid?
(3S)-3-cyanopyrrolidine-1-carboxylic acid has a molecular weight of 140.14 g/mol, XLogP of 0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyanopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69136165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).