[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-6-methylphenyl)methanone

C19H27NO3 — CID 97142480

IUPAC[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
SMILESCOc1cccc(C)c1C(=O)N1CCC[C@](CO)(CC2CC2)C1
InChIInChI=1S/C19H27NO3/c1-14-5-3-6-16(23-2)17(14)18(22)20-10-4-9-19(12-20,13-21)11-15-7-8-15/h3,5-6,15,21H,4,7-13H2,1-2H3/t19-/m0/s1
InChIKeyOCTOHMOXCUVTBY-IBGZPJMESA-N
MW317.43 g/mol
LogP3.02
Rot. Bonds5

About [(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-6-methylphenyl)methanone

[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-6-methylphenyl)methanone (PubChem CID 97142480) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-6-methylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
PubChem CID97142480
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
SMILESCOc1cccc(C)c1C(=O)N1CCC[C@](CO)(CC2CC2)C1
InChIInChI=1S/C19H27NO3/c1-14-5-3-6-16(23-2)17(14)18(22)20-10-4-9-19(12-20,13-21)11-15-7-8-15/h3,5-6,15,21H,4,7-13H2,1-2H3/t19-/m0/s1
InChIKeyOCTOHMOXCUVTBY-IBGZPJMESA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 72877710
2-[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
CID 97134253
[(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
1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 70735997
2-(cyclopropylmethyl)-9-(2-methoxy-6-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72854155
4-[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile
CID 97128083
4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile
CID 97128082
[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-(5-methoxyfuran-2-yl)methanone
CID 24793137
(2-methoxy-6-methylphenyl)-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97117578
[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone
CID 97142502
(4-fluorophenyl)-[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone
CID 25278388

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-6-methylphenyl)methanone?
The IUPAC name of [(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-6-methylphenyl)methanone (CID 97142480) is [(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-6-methylphenyl)methanone.
What is the SMILES notation for [(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-6-methylphenyl)methanone?
The canonical SMILES for [(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-6-methylphenyl)methanone is COc1cccc(C)c1C(=O)N1CCC[C@](CO)(CC2CC2)C1.
What is the InChIKey of [(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-6-methylphenyl)methanone?
The InChIKey is OCTOHMOXCUVTBY-IBGZPJMESA-N. The full InChI is InChI=1S/C19H27NO3/c1-14-5-3-6-16(23-2)17(14)18(22)20-10-4-9-19(12-20,13-21)11-15-7-8-15/h3,5-6,15,21H,4,7-13H2,1-2H3/t19-/m0/s1.
What are the key properties of [(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-6-methylphenyl)methanone?
[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-6-methylphenyl)methanone has a molecular weight of 317.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-6-methylphenyl)methanone is sourced from PubChem (CID 97142480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).