4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile

C18H22N2O2 — CID 97128082

IUPAC4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC[C@](CO)(CC3CC3)C2)cc1
InChIInChI=1S/C18H22N2O2/c19-11-15-4-6-16(7-5-15)17(22)20-9-1-8-18(12-20,13-21)10-14-2-3-14/h4-7,14,21H,1-3,8-10,12-13H2/t18-/m0/s1
InChIKeyNFTHMDRAHSFUOA-SFHVURJKSA-N
MW298.39 g/mol
LogP2.57
Rot. Bonds4

About 4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile

4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile (PubChem CID 97128082) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile
PubChem CID97128082
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC[C@](CO)(CC3CC3)C2)cc1
InChIInChI=1S/C18H22N2O2/c19-11-15-4-6-16(7-5-15)17(22)20-9-1-8-18(12-20,13-21)10-14-2-3-14/h4-7,14,21H,1-3,8-10,12-13H2/t18-/m0/s1
InChIKeyNFTHMDRAHSFUOA-SFHVURJKSA-N
XLogP2.57
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile (CID 97128082) is 4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCC[C@](CO)(CC3CC3)C2)cc1.
What is the InChIKey of 4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile?
The InChIKey is NFTHMDRAHSFUOA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N2O2/c19-11-15-4-6-16(7-5-15)17(22)20-9-1-8-18(12-20,13-21)10-14-2-3-14/h4-7,14,21H,1-3,8-10,12-13H2/t18-/m0/s1.
What are the key properties of 4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile?
4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile has a molecular weight of 298.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 97128082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).