benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate

C17H17ClFNO3 — CID 86630551

IUPACbenzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)[C@H](O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H17ClFNO3/c1-11(16(21)13-7-8-15(19)14(18)9-13)20-17(22)23-10-12-5-3-2-4-6-12/h2-9,11,16,21H,10H2,1H3,(H,20,22)/t11-,16-/m0/s1
InChIKeyFPTLIJRLSCBTJH-ZBEGNZNMSA-N
MW337.78 g/mol
LogP3.83
Rot. Bonds5

About benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate

benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate (PubChem CID 86630551) has the molecular formula C17H17ClFNO3 and a molecular weight of 337.78 g/mol. Its IUPAC name is benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
PubChem CID86630551
Molecular FormulaC17H17ClFNO3
Molecular Weight337.78 g/mol
Exact Mass337.09
IUPAC Namebenzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)[C@H](O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H17ClFNO3/c1-11(16(21)13-7-8-15(19)14(18)9-13)20-17(22)23-10-12-5-3-2-4-6-12/h2-9,11,16,21H,10H2,1H3,(H,20,22)/t11-,16-/m0/s1
InChIKeyFPTLIJRLSCBTJH-ZBEGNZNMSA-N
XLogP3.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105648
benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate
CID 86630532
benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55929771
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate
CID 67105426
2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309299
5-(3-chloro-4-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 103775222
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
benzyl N-[3-(4-fluoro-3-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855820
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856245

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate (CID 86630551) is benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)[C@H](O)c1ccc(F)c(Cl)c1.
What is the InChIKey of benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is FPTLIJRLSCBTJH-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H17ClFNO3/c1-11(16(21)13-7-8-15(19)14(18)9-13)20-17(22)23-10-12-5-3-2-4-6-12/h2-9,11,16,21H,10H2,1H3,(H,20,22)/t11-,16-/m0/s1.
What are the key properties of benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate?
benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 337.78 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 86630551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).