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

C12H14N2O5 — CID 91178464

IUPAC(4S,5S)-2-(3-methoxyphenyl)-1,3-dioxolane-4,5-dicarboxamide
SMILESCOc1cccc(C2O[C@H](C(N)=O)[C@@H](C(N)=O)O2)c1
InChIInChI=1S/C12H14N2O5/c1-17-7-4-2-3-6(5-7)12-18-8(10(13)15)9(19-12)11(14)16/h2-5,8-9,12H,1H3,(H2,13,15)(H2,14,16)/t8-,9-/m0/s1
InChIKeyHDFBOYQEHGZECK-IUCAKERBSA-N
MW266.25 g/mol
LogP-0.55
Rot. Bonds4

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

(4S,5S)-2-(3-methoxyphenyl)-1,3-dioxolane-4,5-dicarboxamide (PubChem CID 91178464) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is (4S,5S)-2-(3-methoxyphenyl)-1,3-dioxolane-4,5-dicarboxamide.

Molecular Properties

Compound Name(4S,5S)-2-(3-methoxyphenyl)-1,3-dioxolane-4,5-dicarboxamide
PubChem CID91178464
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(4S,5S)-2-(3-methoxyphenyl)-1,3-dioxolane-4,5-dicarboxamide
SMILESCOc1cccc(C2O[C@H](C(N)=O)[C@@H](C(N)=O)O2)c1
InChIInChI=1S/C12H14N2O5/c1-17-7-4-2-3-6(5-7)12-18-8(10(13)15)9(19-12)11(14)16/h2-5,8-9,12H,1H3,(H2,13,15)(H2,14,16)/t8-,9-/m0/s1
InChIKeyHDFBOYQEHGZECK-IUCAKERBSA-N
XLogP-0.55
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
(4R*,5R*)-2-(4-Methoxyphenyl)-1,3-dioxolane-4,5-dicarboxamide
CID 123635016
2-Phenyl-1,3-dioxolane-4,5-dicarboxamide
CID 774800
dimethyl (4R,5R)-2-(3-methoxyphenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 101132793
(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-[(3-Methoxyphenyl)methoxy]butanamide
CID 62899722
2-(1,3-Benzodioxol-5-ylmethoxy)propanamide
CID 62900486
2-(1,3-Benzodioxol-5-ylmethoxy)butanamide
CID 62900487
[2-(3-Methoxyphenyl)-1,3-dioxolan-4-yl]methanamine
CID 79017113

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-(3-methoxyphenyl)-1,3-dioxolane-4,5-dicarboxamide?
The IUPAC name of (4S,5S)-2-(3-methoxyphenyl)-1,3-dioxolane-4,5-dicarboxamide (CID 91178464) is (4S,5S)-2-(3-methoxyphenyl)-1,3-dioxolane-4,5-dicarboxamide.
What is the SMILES notation for (4S,5S)-2-(3-methoxyphenyl)-1,3-dioxolane-4,5-dicarboxamide?
The canonical SMILES for (4S,5S)-2-(3-methoxyphenyl)-1,3-dioxolane-4,5-dicarboxamide is COc1cccc(C2O[C@H](C(N)=O)[C@@H](C(N)=O)O2)c1.
What is the InChIKey of (4S,5S)-2-(3-methoxyphenyl)-1,3-dioxolane-4,5-dicarboxamide?
The InChIKey is HDFBOYQEHGZECK-IUCAKERBSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-17-7-4-2-3-6(5-7)12-18-8(10(13)15)9(19-12)11(14)16/h2-5,8-9,12H,1H3,(H2,13,15)(H2,14,16)/t8-,9-/m0/s1.
What are the key properties of (4S,5S)-2-(3-methoxyphenyl)-1,3-dioxolane-4,5-dicarboxamide?
(4S,5S)-2-(3-methoxyphenyl)-1,3-dioxolane-4,5-dicarboxamide has a molecular weight of 266.25 g/mol, XLogP of -0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-(3-methoxyphenyl)-1,3-dioxolane-4,5-dicarboxamide is sourced from PubChem (CID 91178464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).