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

C18H22N2O2 — CID 97128083

IUPAC4-[(3R)-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-/m1/s1
InChIKeyNFTHMDRAHSFUOA-GOSISDBHSA-N
MW298.39 g/mol
LogP2.57
Rot. Bonds4

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

4-[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile (PubChem CID 97128083) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile
PubChem CID97128083
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name4-[(3R)-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-/m1/s1
InChIKeyNFTHMDRAHSFUOA-GOSISDBHSA-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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Related Compounds

4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile
CID 97128082
[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(4-hydroxyphenyl)methanone
CID 97139381
[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 97123436
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
CID 97142480
[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 72877710
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823914
(3S)-3-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 97133998
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 79028617
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 66260511
[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(4-propylpyrimidin-5-yl)methanone
CID 97129895

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile (CID 97128083) is 4-[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3R)-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-[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile?
The InChIKey is NFTHMDRAHSFUOA-GOSISDBHSA-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-/m1/s1.
What are the key properties of 4-[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile?
4-[(3R)-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-[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 97128083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).