benzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate

C22H25FN2O3 — CID 170249315

IUPACbenzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
SMILESCC(=O)N1CCC(NC(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C22H25FN2O3/c1-15-12-18(23)8-9-19(15)20-13-25(16(2)26)11-10-21(20)24-22(27)28-14-17-6-4-3-5-7-17/h3-9,12,20-21H,10-11,13-14H2,1-2H3,(H,24,27)/t20-,21?/m1/s1
InChIKeyXLKQBIIPQISDHT-VQCQRNETSA-N
MW384.45 g/mol
LogP3.76
Rot. Bonds4

About benzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate

benzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate (PubChem CID 170249315) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is benzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
PubChem CID170249315
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Namebenzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
SMILESCC(=O)N1CCC(NC(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C22H25FN2O3/c1-15-12-18(23)8-9-19(15)20-13-25(16(2)26)11-10-21(20)24-22(27)28-14-17-6-4-3-5-7-17/h3-9,12,20-21H,10-11,13-14H2,1-2H3,(H,24,27)/t20-,21?/m1/s1
InChIKeyXLKQBIIPQISDHT-VQCQRNETSA-N
XLogP3.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 143163526
benzyl N-(1-acetylazetidin-3-yl)carbamate
CID 118370546
benzyl N-[3-(4-fluoro-2-methylanilino)cyclobutyl]carbamate
CID 103392833
[(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid
CID 141335305
(3S,4S)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 145450382
(3S,4R)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 91439797
benzyl N-(1-carbamoyl-3-methoxypiperidin-4-yl)carbamate
CID 140558127
tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990730
benzyl N-(1-azabicyclo[3.3.1]nonan-4-yl)carbamate
CID 130993442
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
(3S,4R)-1-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 66775278
benzyl (3S)-1-acetylpyrrolidine-3-carboxylate
CID 157025963

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate (CID 170249315) is benzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate is CC(=O)N1CCC(NC(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2C)C1.
What is the InChIKey of benzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate?
The InChIKey is XLKQBIIPQISDHT-VQCQRNETSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-15-12-18(23)8-9-19(15)20-13-25(16(2)26)11-10-21(20)24-22(27)28-14-17-6-4-3-5-7-17/h3-9,12,20-21H,10-11,13-14H2,1-2H3,(H,24,27)/t20-,21?/m1/s1.
What are the key properties of benzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate?
benzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate has a molecular weight of 384.45 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 170249315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).