benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate

C17H18ClNO3 — CID 67105648

IUPACbenzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO3/c1-12(16(20)14-7-9-15(18)10-8-14)19-17(21)22-11-13-5-3-2-4-6-13/h2-10,12,16,20H,11H2,1H3,(H,19,21)
InChIKeyHTJKRRGRHBOLHH-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.69
Rot. Bonds5

About benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate

benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate (PubChem CID 67105648) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
PubChem CID67105648
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Namebenzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO3/c1-12(16(20)14-7-9-15(18)10-8-14)19-17(21)22-11-13-5-3-2-4-6-13/h2-10,12,16,20H,11H2,1H3,(H,19,21)
InChIKeyHTJKRRGRHBOLHH-UHFFFAOYSA-N
XLogP3.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 86630551
benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate
CID 86630532
benzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate
CID 67105426
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
(2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 101258215
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate (CID 67105648) is benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)C(O)c1ccc(Cl)cc1.
What is the InChIKey of benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is HTJKRRGRHBOLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-12(16(20)14-7-9-15(18)10-8-14)19-17(21)22-11-13-5-3-2-4-6-13/h2-10,12,16,20H,11H2,1H3,(H,19,21).
What are the key properties of benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate?
benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 319.79 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 67105648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).