tert-butyl N-[(1S,2R)-1-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]carbamate

C19H26BrNO7 — CID 11846427

IUPACtert-butyl N-[(1S,2R)-1-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]carbamate
SMILESC=CCOc1c(C)c2c(c(Br)c1[C@H](O)[C@@H](CO)NC(=O)OC(C)(C)C)OCO2
InChIInChI=1S/C19H26BrNO7/c1-6-7-25-15-10(2)16-17(27-9-26-16)13(20)12(15)14(23)11(8-22)21-18(24)28-19(3,4)5/h6,11,14,22-23H,1,7-9H2,2-5H3,(H,21,24)/t11-,14-/m1/s1
InChIKeyGEMVXIOMKSYZSQ-BXUZGUMPSA-N
MW460.32 g/mol
LogP2.97
Rot. Bonds7

About tert-butyl N-[(1S,2R)-1-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]carbamate

tert-butyl N-[(1S,2R)-1-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]carbamate (PubChem CID 11846427) has the molecular formula C19H26BrNO7 and a molecular weight of 460.32 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-1-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-1-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]carbamate
PubChem CID11846427
Molecular FormulaC19H26BrNO7
Molecular Weight460.32 g/mol
Exact Mass459.09
IUPAC Nametert-butyl N-[(1S,2R)-1-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]carbamate
SMILESC=CCOc1c(C)c2c(c(Br)c1[C@H](O)[C@@H](CO)NC(=O)OC(C)(C)C)OCO2
InChIInChI=1S/C19H26BrNO7/c1-6-7-25-15-10(2)16-17(27-9-26-16)13(20)12(15)14(23)11(8-22)21-18(24)28-19(3,4)5/h6,11,14,22-23H,1,7-9H2,2-5H3,(H,21,24)/t11-,14-/m1/s1
InChIKeyGEMVXIOMKSYZSQ-BXUZGUMPSA-N
XLogP2.97
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,2R)-1-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]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-[(1R,2R)-1-(4,5-dimethoxy-3-methyl-2-prop-2-enoxyphenyl)-1,3-dihydroxypropan-2-yl]carbamate
CID 102157333
tert-butyl N-[(4S,5R)-4-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 102256319
tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylhex-5-en-2-yl]carbamate
CID 163276049
tert-butyl N-[(2S)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate
CID 101373624
tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate
CID 89204455
tert-butyl N-[(2R,3S)-1,3-dihydroxy-4-methylpentan-2-yl]carbamate
CID 14310881
tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate
CID 75586810
(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 130420470
tert-butyl N-[1-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-2-yl]carbamate
CID 155173285
tert-butyl N-[(2S,3S)-1-hydroxy-3-phenylmethoxypent-4-en-2-yl]carbamate
CID 130647619
tert-butyl N-[(3S,4S)-4,5-dihydroxypent-1-en-3-yl]carbamate
CID 10878590
tert-butyl N-(1,3-dihydroxy-3-methylpent-4-en-2-yl)carbamate
CID 86601015

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-1-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-1-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]carbamate (CID 11846427) is tert-butyl N-[(1S,2R)-1-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-1-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-1-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]carbamate is C=CCOc1c(C)c2c(c(Br)c1[C@H](O)[C@@H](CO)NC(=O)OC(C)(C)C)OCO2.
What is the InChIKey of tert-butyl N-[(1S,2R)-1-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]carbamate?
The InChIKey is GEMVXIOMKSYZSQ-BXUZGUMPSA-N. The full InChI is InChI=1S/C19H26BrNO7/c1-6-7-25-15-10(2)16-17(27-9-26-16)13(20)12(15)14(23)11(8-22)21-18(24)28-19(3,4)5/h6,11,14,22-23H,1,7-9H2,2-5H3,(H,21,24)/t11-,14-/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-1-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]carbamate?
tert-butyl N-[(1S,2R)-1-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]carbamate has a molecular weight of 460.32 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-1-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]carbamate is sourced from PubChem (CID 11846427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).