(3R,4S)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile

C6H10N2O — CID 67523045

IUPAC(3R,4S)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile
SMILESCN1C[C@@H](O)[C@@H](C#N)C1
InChIInChI=1S/C6H10N2O/c1-8-3-5(2-7)6(9)4-8/h5-6,9H,3-4H2,1H3/t5-,6+/m0/s1
InChIKeyNPTUTCPDVDDYQI-NTSWFWBYSA-N
MW126.16 g/mol
LogP-0.57
Rot. Bonds

About (3R,4S)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile

(3R,4S)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile (PubChem CID 67523045) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile
PubChem CID67523045
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name(3R,4S)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile
SMILESCN1C[C@@H](O)[C@@H](C#N)C1
InChIInChI=1S/C6H10N2O/c1-8-3-5(2-7)6(9)4-8/h5-6,9H,3-4H2,1H3/t5-,6+/m0/s1
InChIKeyNPTUTCPDVDDYQI-NTSWFWBYSA-N
XLogP-0.57
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile?
The IUPAC name of (3R,4S)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile (CID 67523045) is (3R,4S)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile.
What is the SMILES notation for (3R,4S)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile?
The canonical SMILES for (3R,4S)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile is CN1C[C@@H](O)[C@@H](C#N)C1.
What is the InChIKey of (3R,4S)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile?
The InChIKey is NPTUTCPDVDDYQI-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H10N2O/c1-8-3-5(2-7)6(9)4-8/h5-6,9H,3-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile?
(3R,4S)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile has a molecular weight of 126.16 g/mol, XLogP of -0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 67523045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).