benzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate

C16H18BrN3O4 — CID 171857015

IUPACbenzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
SMILESNc1ncc(Br)cc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C16H18BrN3O4/c17-11-6-12(15(18)19-7-11)14(22)13(21)8-20-16(23)24-9-10-4-2-1-3-5-10/h1-7,13-14,21-22H,8-9H2,(H2,18,19)(H,20,23)
InChIKeyKOCAKYYEIGDPEN-UHFFFAOYSA-N
MW396.24 g/mol
LogP1.75
Rot. Bonds6

About benzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171857015) has the molecular formula C16H18BrN3O4 and a molecular weight of 396.24 g/mol. Its IUPAC name is benzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171857015
Molecular FormulaC16H18BrN3O4
Molecular Weight396.24 g/mol
Exact Mass395.05
IUPAC Namebenzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
SMILESNc1ncc(Br)cc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C16H18BrN3O4/c17-11-6-12(15(18)19-7-11)14(22)13(21)8-20-16(23)24-9-10-4-2-1-3-5-10/h1-7,13-14,21-22H,8-9H2,(H2,18,19)(H,20,23)
InChIKeyKOCAKYYEIGDPEN-UHFFFAOYSA-N
XLogP1.75
TPSA117.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856679
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856690
benzyl N-[3-(2-chloro-5-methyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855641
benzyl N-[3-[4-bromo-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171857066
benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857152
benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171855435
benzyl N-(2,3-dihydroxy-3-quinolin-3-ylpropyl)carbamate
CID 171856136
benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171857064
2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid
CID 171856466
benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate
CID 171855417

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate (CID 171857015) is benzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate is Nc1ncc(Br)cc1C(O)C(O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is KOCAKYYEIGDPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O4/c17-11-6-12(15(18)19-7-11)14(22)13(21)8-20-16(23)24-9-10-4-2-1-3-5-10/h1-7,13-14,21-22H,8-9H2,(H2,18,19)(H,20,23).
What are the key properties of benzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 396.24 g/mol, XLogP of 1.75, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171857015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).