tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate

C16H24BrNO5 — CID 170833437

IUPACtert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCCOc1ccc(Br)cc1C(O)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H24BrNO5/c1-5-22-13-7-6-10(17)8-11(13)14(20)12(19)9-18-15(21)23-16(2,3)4/h6-8,12,14,19-20H,5,9H2,1-4H3,(H,18,21)
InChIKeyBMNFKOPOZJKIGQ-UHFFFAOYSA-N
MW390.27 g/mol
LogP2.77
Rot. Bonds6

About tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170833437) has the molecular formula C16H24BrNO5 and a molecular weight of 390.27 g/mol. Its IUPAC name is tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170833437
Molecular FormulaC16H24BrNO5
Molecular Weight390.27 g/mol
Exact Mass389.08
IUPAC Nametert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCCOc1ccc(Br)cc1C(O)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H24BrNO5/c1-5-22-13-7-6-10(17)8-11(13)14(20)12(19)9-18-15(21)23-16(2,3)4/h6-8,12,14,19-20H,5,9H2,1-4H3,(H,18,21)
InChIKeyBMNFKOPOZJKIGQ-UHFFFAOYSA-N
XLogP2.77
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-(4-bromo-2-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833234
tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate
CID 170833226
tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170833174
tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885777
3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833250
tert-butyl N-[3-(2,3-dihydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833404
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833188
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2,3-dihydroxy-3-(2-prop-2-enoxyphenyl)propyl]carbamate
CID 170833441
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate
CID 170832834
tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate (CID 170833437) is tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate is CCOc1ccc(Br)cc1C(O)C(O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is BMNFKOPOZJKIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO5/c1-5-22-13-7-6-10(17)8-11(13)14(20)12(19)9-18-15(21)23-16(2,3)4/h6-8,12,14,19-20H,5,9H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 390.27 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170833437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).