benzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate

C18H17ClN2O4 — CID 171855951

IUPACbenzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate
SMILESN#Cc1cc(Cl)cc(C(O)C(O)CNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H17ClN2O4/c19-15-7-13(9-20)6-14(8-15)17(23)16(22)10-21-18(24)25-11-12-4-2-1-3-5-12/h1-8,16-17,22-23H,10-11H2,(H,21,24)
InChIKeyBYEKCSRPSMJXHV-UHFFFAOYSA-N
MW360.80 g/mol
LogP2.53
Rot. Bonds6

About benzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171855951) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is benzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171855951
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Namebenzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate
SMILESN#Cc1cc(Cl)cc(C(O)C(O)CNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H17ClN2O4/c19-15-7-13(9-20)6-14(8-15)17(23)16(22)10-21-18(24)25-11-12-4-2-1-3-5-12/h1-8,16-17,22-23H,10-11H2,(H,21,24)
InChIKeyBYEKCSRPSMJXHV-UHFFFAOYSA-N
XLogP2.53
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855447
benzyl N-[3-(5-cyano-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856412
benzyl N-[3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855763
benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888151
benzyl N-[3-[4-(2-cyanoethoxy)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856624
benzyl N-[3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856244
benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856558
2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid
CID 171856466
benzyl N-[3-(3-fluoro-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855464
benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
CID 171856816
benzyl N-[3-(4-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855523
benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855821

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate (CID 171855951) is benzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate is N#Cc1cc(Cl)cc(C(O)C(O)CNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is BYEKCSRPSMJXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c19-15-7-13(9-20)6-14(8-15)17(23)16(22)10-21-18(24)25-11-12-4-2-1-3-5-12/h1-8,16-17,22-23H,10-11H2,(H,21,24).
What are the key properties of benzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 360.80 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171855951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).