benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate

C18H20ClNO4 — CID 171855447

IUPACbenzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1cccc(CCl)c1)OCc1ccccc1
InChIInChI=1S/C18H20ClNO4/c19-10-14-7-4-8-15(9-14)17(22)16(21)11-20-18(23)24-12-13-5-2-1-3-6-13/h1-9,16-17,21-22H,10-12H2,(H,20,23)
InChIKeyUUBGEYQSSMQZJC-UHFFFAOYSA-N
MW349.81 g/mol
LogP2.75
Rot. Bonds7

About benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate

benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate (PubChem CID 171855447) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
PubChem CID171855447
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Namebenzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1cccc(CCl)c1)OCc1ccccc1
InChIInChI=1S/C18H20ClNO4/c19-10-14-7-4-8-15(9-14)17(22)16(21)11-20-18(23)24-12-13-5-2-1-3-6-13/h1-9,16-17,21-22H,10-12H2,(H,20,23)
InChIKeyUUBGEYQSSMQZJC-UHFFFAOYSA-N
XLogP2.75
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
benzyl N-[3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855763
benzyl N-[3-(3-anilinophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856903
benzyl N-[2,3-dihydroxy-3-(3-phenylmethoxyphenyl)propyl]carbamate
CID 171856933
benzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856289
benzyl N-[3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856244
benzyl N-[3-[3-(1,3-dioxolan-2-yl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856655
benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855821
2-[5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorophenyl]acetic acid
CID 171856460
benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855602
benzyl N-[3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855779
benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate
CID 171855863

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate (CID 171855447) is benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate is O=C(NCC(O)C(O)c1cccc(CCl)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The InChIKey is UUBGEYQSSMQZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4/c19-10-14-7-4-8-15(9-14)17(22)16(21)11-20-18(23)24-12-13-5-2-1-3-6-13/h1-9,16-17,21-22H,10-12H2,(H,20,23).
What are the key properties of benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate has a molecular weight of 349.81 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171855447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).