(4S,5S)-2-(2-bromophenyl)-1,3-dioxolane-4,5-dicarboxamide

C11H11BrN2O4 — CID 90735032

IUPAC(4S,5S)-2-(2-bromophenyl)-1,3-dioxolane-4,5-dicarboxamide
SMILESNC(=O)[C@H]1OC(c2ccccc2Br)O[C@@H]1C(N)=O
InChIInChI=1S/C11H11BrN2O4/c12-6-4-2-1-3-5(6)11-17-7(9(13)15)8(18-11)10(14)16/h1-4,7-8,11H,(H2,13,15)(H2,14,16)/t7-,8-/m0/s1
InChIKeyZTVJBQQLPVQMAQ-YUMQZZPRSA-N
MW315.12 g/mol
LogP0.20
Rot. Bonds3

About (4S,5S)-2-(2-bromophenyl)-1,3-dioxolane-4,5-dicarboxamide

(4S,5S)-2-(2-bromophenyl)-1,3-dioxolane-4,5-dicarboxamide (PubChem CID 90735032) has the molecular formula C11H11BrN2O4 and a molecular weight of 315.12 g/mol. Its IUPAC name is (4S,5S)-2-(2-bromophenyl)-1,3-dioxolane-4,5-dicarboxamide.

Molecular Properties

Compound Name(4S,5S)-2-(2-bromophenyl)-1,3-dioxolane-4,5-dicarboxamide
PubChem CID90735032
Molecular FormulaC11H11BrN2O4
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Name(4S,5S)-2-(2-bromophenyl)-1,3-dioxolane-4,5-dicarboxamide
SMILESNC(=O)[C@H]1OC(c2ccccc2Br)O[C@@H]1C(N)=O
InChIInChI=1S/C11H11BrN2O4/c12-6-4-2-1-3-5(6)11-17-7(9(13)15)8(18-11)10(14)16/h1-4,7-8,11H,(H2,13,15)(H2,14,16)/t7-,8-/m0/s1
InChIKeyZTVJBQQLPVQMAQ-YUMQZZPRSA-N
XLogP0.20
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Phenyl-[1,3]dioxolane-4,5-dicarboxylic acid diamide
CID 570595
CID 91585808
CID 91585808
(4S,5S)-2-(2-Fluorophenyl)-1,3-dioxolane-4,5-dicarboxamide
CID 139075664
2-Phenyl-1,3-dioxolane-4,5-dicarboxamide
CID 774800
4-(2-Bromophenyl)-1,3-dioxole-2-carboxamide
CID 173096573
(4S,5R)-2-phenyl-1,3-dioxolane-4,5-dicarboxamide
CID 774799
(4S,5S)-2-phenyl-1,3-dioxolane-4,5-dicarboxamide
CID 774801
2-(Phenylmethoxymethyl)-1,3-dioxolane-4-carboxamide
CID 11345403
2-[(2-Bromophenyl)methoxy]butanamide
CID 82831729
(2-Bromophenyl)methyl (2,5-dioxopyrrolidin-3-yl) carbonate
CID 91620193
(2-bromophenyl)methyl [(3R)-2,5-dioxopyrrolidin-3-yl] carbonate
CID 124680669
(2-bromophenyl)methyl [(3S)-2,5-dioxopyrrolidin-3-yl] carbonate
CID 124680670

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-(2-bromophenyl)-1,3-dioxolane-4,5-dicarboxamide?
The IUPAC name of (4S,5S)-2-(2-bromophenyl)-1,3-dioxolane-4,5-dicarboxamide (CID 90735032) is (4S,5S)-2-(2-bromophenyl)-1,3-dioxolane-4,5-dicarboxamide.
What is the SMILES notation for (4S,5S)-2-(2-bromophenyl)-1,3-dioxolane-4,5-dicarboxamide?
The canonical SMILES for (4S,5S)-2-(2-bromophenyl)-1,3-dioxolane-4,5-dicarboxamide is NC(=O)[C@H]1OC(c2ccccc2Br)O[C@@H]1C(N)=O.
What is the InChIKey of (4S,5S)-2-(2-bromophenyl)-1,3-dioxolane-4,5-dicarboxamide?
The InChIKey is ZTVJBQQLPVQMAQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H11BrN2O4/c12-6-4-2-1-3-5(6)11-17-7(9(13)15)8(18-11)10(14)16/h1-4,7-8,11H,(H2,13,15)(H2,14,16)/t7-,8-/m0/s1.
What are the key properties of (4S,5S)-2-(2-bromophenyl)-1,3-dioxolane-4,5-dicarboxamide?
(4S,5S)-2-(2-bromophenyl)-1,3-dioxolane-4,5-dicarboxamide has a molecular weight of 315.12 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-(2-bromophenyl)-1,3-dioxolane-4,5-dicarboxamide is sourced from PubChem (CID 90735032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).