(3S)-3-(hydroxymethyl)pyrrolidine-3-carbonitrile

C6H10N2O — CID 167468360

IUPAC(3S)-3-(hydroxymethyl)pyrrolidine-3-carbonitrile
SMILESN#C[C@]1(CO)CCNC1
InChIInChI=1S/C6H10N2O/c7-3-6(5-9)1-2-8-4-6/h8-9H,1-2,4-5H2/t6-/m1/s1
InChIKeyXOEBIYNPYBXYCY-ZCFIWIBFSA-N
MW126.16 g/mol
LogP-0.52
Rot. Bonds1

About (3S)-3-(hydroxymethyl)pyrrolidine-3-carbonitrile

(3S)-3-(hydroxymethyl)pyrrolidine-3-carbonitrile (PubChem CID 167468360) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)pyrrolidine-3-carbonitrile
PubChem CID167468360
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name(3S)-3-(hydroxymethyl)pyrrolidine-3-carbonitrile
SMILESN#C[C@]1(CO)CCNC1
InChIInChI=1S/C6H10N2O/c7-3-6(5-9)1-2-8-4-6/h8-9H,1-2,4-5H2/t6-/m1/s1
InChIKeyXOEBIYNPYBXYCY-ZCFIWIBFSA-N
XLogP-0.52
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-(Hydroxymethyl)pyrrolidin-3-yl)methanol
CID 22359935
(3-Methylpyrrolidin-3-yl)methanol hydrochloride
CID 66653455
3-(Hydroxymethyl)pyrrolidine-3-carbonitrile hydrochloride
CID 170911425
3-(Methoxymethyl)pyrrolidine-3-carbonitrile hydrochloride
CID 177800967
(3-Methylpyrrolidin-3-yl)methanol
CID 57600095
[3-(Methylaminomethyl)pyrrolidin-3-yl]methanol
CID 22903653
[3-(Aminomethyl)pyrrolidin-3-yl]methanol
CID 22903668
4-(Hydroxymethyl)pyrrolidine-3-carbonitrile
CID 23329186
3-(Hydroxymethyl)pyrrolidine-3-carbonitrile
CID 83854259
[(3R)-3-(aminomethyl)pyrrolidin-3-yl]methanol
CID 93503199
[(3S)-3-methylpyrrolidin-3-yl]methanol
CID 96217564
[(3R)-3-methylpyrrolidin-3-yl]methanol
CID 96217565

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)pyrrolidine-3-carbonitrile?
The IUPAC name of (3S)-3-(hydroxymethyl)pyrrolidine-3-carbonitrile (CID 167468360) is (3S)-3-(hydroxymethyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-3-(hydroxymethyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-3-(hydroxymethyl)pyrrolidine-3-carbonitrile is N#C[C@]1(CO)CCNC1.
What is the InChIKey of (3S)-3-(hydroxymethyl)pyrrolidine-3-carbonitrile?
The InChIKey is XOEBIYNPYBXYCY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H10N2O/c7-3-6(5-9)1-2-8-4-6/h8-9H,1-2,4-5H2/t6-/m1/s1.
What are the key properties of (3S)-3-(hydroxymethyl)pyrrolidine-3-carbonitrile?
(3S)-3-(hydroxymethyl)pyrrolidine-3-carbonitrile has a molecular weight of 126.16 g/mol, XLogP of -0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 167468360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).