(2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide

C16H23ClN2O3 — CID 97084478

IUPAC(2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide
SMILESCOCc1c(Cl)cccc1NC(=O)N1CCC[C@H](C)[C@@H]1CO
InChIInChI=1S/C16H23ClN2O3/c1-11-5-4-8-19(15(11)9-20)16(21)18-14-7-3-6-13(17)12(14)10-22-2/h3,6-7,11,15,20H,4-5,8-10H2,1-2H3,(H,18,21)/t11-,15-/m0/s1
InChIKeyPFXYGEZAIGCRRD-NHYWBVRUSA-N
MW326.82 g/mol
LogP3.11
Rot. Bonds4

About (2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide

(2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide (PubChem CID 97084478) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is (2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide
PubChem CID97084478
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name(2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide
SMILESCOCc1c(Cl)cccc1NC(=O)N1CCC[C@H](C)[C@@H]1CO
InChIInChI=1S/C16H23ClN2O3/c1-11-5-4-8-19(15(11)9-20)16(21)18-14-7-3-6-13(17)12(14)10-22-2/h3,6-7,11,15,20H,4-5,8-10H2,1-2H3,(H,18,21)/t11-,15-/m0/s1
InChIKeyPFXYGEZAIGCRRD-NHYWBVRUSA-N
XLogP3.11
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate
CID 126816599
3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea
CID 97228493
N-(4-acetamido-3-methoxyphenyl)-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide
CID 75392629
(2S,3S)-2-(hydroxymethyl)-3-methyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 97083086
N-[3-bromo-2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 60616505
N-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
CID 102785989
N-(2,6-dichlorophenyl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]acetamide
CID 102788684
(2R)-N-(3-chloro-2-propan-2-yloxyphenyl)-2-(methoxymethyl)piperidine-1-carboxamide
CID 97436050
N-[6-(dimethylamino)-3-pyridinyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide
CID 71907067
2-(hydroxymethyl)-N-(4-methoxyphenyl)-3-methylpyrrolidine-1-carboxamide
CID 102786021
2-(2-chlorophenyl)-N-[3-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 87010464
N-[3-chloro-2-(methoxymethyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 167851785

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide?
The IUPAC name of (2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide (CID 97084478) is (2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide.
What is the SMILES notation for (2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide?
The canonical SMILES for (2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide is COCc1c(Cl)cccc1NC(=O)N1CCC[C@H](C)[C@@H]1CO.
What is the InChIKey of (2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide?
The InChIKey is PFXYGEZAIGCRRD-NHYWBVRUSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-11-5-4-8-19(15(11)9-20)16(21)18-14-7-3-6-13(17)12(14)10-22-2/h3,6-7,11,15,20H,4-5,8-10H2,1-2H3,(H,18,21)/t11-,15-/m0/s1.
What are the key properties of (2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide?
(2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide has a molecular weight of 326.82 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide is sourced from PubChem (CID 97084478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).