benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate

C18H20BrNO5 — CID 171857152

IUPACbenzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCOc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)c(Br)c1
InChIInChI=1S/C18H20BrNO5/c1-24-13-7-8-14(15(19)9-13)17(22)16(21)10-20-18(23)25-11-12-5-3-2-4-6-12/h2-9,16-17,21-22H,10-11H2,1H3,(H,20,23)
InChIKeyJRGKHGTWDPYVHP-UHFFFAOYSA-N
MW410.26 g/mol
LogP2.78
Rot. Bonds7

About benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171857152) has the molecular formula C18H20BrNO5 and a molecular weight of 410.26 g/mol. Its IUPAC name is benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171857152
Molecular FormulaC18H20BrNO5
Molecular Weight410.26 g/mol
Exact Mass409.05
IUPAC Namebenzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCOc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)c(Br)c1
InChIInChI=1S/C18H20BrNO5/c1-24-13-7-8-14(15(19)9-13)17(22)16(21)10-20-18(23)25-11-12-5-3-2-4-6-12/h2-9,16-17,21-22H,10-11H2,1H3,(H,20,23)
InChIKeyJRGKHGTWDPYVHP-UHFFFAOYSA-N
XLogP2.78
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2,3-dihydroxy-3-(5-methoxy-2-methylphenyl)propyl]carbamate
CID 171855851
benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857238
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060
benzyl N-[2,3-dihydroxy-3-(4-methoxynaphthalen-1-yl)propyl]carbamate
CID 171856731
benzyl N-[3-(5-amino-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856050
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid
CID 171856230
benzyl N-[3-[4-bromo-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171857066
benzyl N-[3-(2-fluoro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857228
benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171857064
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate (CID 171857152) is benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate is COc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)c(Br)c1.
What is the InChIKey of benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is JRGKHGTWDPYVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO5/c1-24-13-7-8-14(15(19)9-13)17(22)16(21)10-20-18(23)25-11-12-5-3-2-4-6-12/h2-9,16-17,21-22H,10-11H2,1H3,(H,20,23).
What are the key properties of benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 410.26 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171857152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).