benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate

C20H21F2NO3 — CID 86672011

IUPACbenzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](CO)C[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C20H21F2NO3/c21-17-7-6-16(11-18(17)22)19-10-15(12-24)8-9-23(19)20(25)26-13-14-4-2-1-3-5-14/h1-7,11,15,19,24H,8-10,12-13H2/t15-,19+/m0/s1
InChIKeyOOUCDPCAGLDQMO-HNAYVOBHSA-N
MW361.39 g/mol
LogP4.05
Rot. Bonds4

About benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate

benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 86672011) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID86672011
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Namebenzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](CO)C[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C20H21F2NO3/c21-17-7-6-16(11-18(17)22)19-10-15(12-24)8-9-23(19)20(25)26-13-14-4-2-1-3-5-14/h1-7,11,15,19,24H,8-10,12-13H2/t15-,19+/m0/s1
InChIKeyOOUCDPCAGLDQMO-HNAYVOBHSA-N
XLogP4.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid
CID 66621304
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
CID 135283968
benzyl 2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
CID 135352170
benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 66621283
(2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 165141948
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 175961281
benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 121362645
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate
CID 167736790
benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 129067856

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate (CID 86672011) is benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@H](CO)C[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is OOUCDPCAGLDQMO-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H21F2NO3/c21-17-7-6-16(11-18(17)22)19-10-15(12-24)8-9-23(19)20(25)26-13-14-4-2-1-3-5-14/h1-7,11,15,19,24H,8-10,12-13H2/t15-,19+/m0/s1.
What are the key properties of benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate?
benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 86672011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).