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

C17H18ClNO4 — CID 67105426

IUPACbenzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)[C@H](O)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO4/c1-12(16(20)23-15-9-7-14(18)8-10-15)19-17(21)22-11-13-5-3-2-4-6-13/h2-10,12,16,20H,11H2,1H3,(H,19,21)/t12?,16-/m1/s1
InChIKeySQLHRXNTPVPELG-PVQCJRHBSA-N
MW335.79 g/mol
LogP3.35
Rot. Bonds6

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

benzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate (PubChem CID 67105426) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is benzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate
PubChem CID67105426
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Namebenzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)[C@H](O)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO4/c1-12(16(20)23-15-9-7-14(18)8-10-15)19-17(21)22-11-13-5-3-2-4-6-13/h2-10,12,16,20H,11H2,1H3,(H,19,21)/t12?,16-/m1/s1
InChIKeySQLHRXNTPVPELG-PVQCJRHBSA-N
XLogP3.35
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105648
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 86630551
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
(2S)-2-(4-chlorophenoxy)-N-phenylmethoxypropanamide
CID 26179915
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291
(2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 101258215
benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55929771
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
benzyl N-[3-[(2-hydroxybenzoyl)amino]butan-2-yl]carbamate
CID 67174902
benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate
CID 1101103

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate (CID 67105426) is benzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)[C@H](O)Oc1ccc(Cl)cc1.
What is the InChIKey of benzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is SQLHRXNTPVPELG-PVQCJRHBSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-12(16(20)23-15-9-7-14(18)8-10-15)19-17(21)22-11-13-5-3-2-4-6-13/h2-10,12,16,20H,11H2,1H3,(H,19,21)/t12?,16-/m1/s1.
What are the key properties of benzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate?
benzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 335.79 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 67105426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).