methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate

C15H19NO6 — CID 90018907

IUPACmethyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
SMILESCCC1(CC)O[C@H](C(=O)OC)[C@@H](c2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C15H19NO6/c1-4-15(5-2)21-12(13(22-15)14(17)20-3)10-8-6-7-9-11(10)16(18)19/h6-9,12-13H,4-5H2,1-3H3/t12-,13+/m1/s1
InChIKeyIQWZZFZVDBWCGY-OLZOCXBDSA-N
MW309.32 g/mol
LogP2.74
Rot. Bonds5

About methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate

methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate (PubChem CID 90018907) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
PubChem CID90018907
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Namemethyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
SMILESCCC1(CC)O[C@H](C(=O)OC)[C@@H](c2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C15H19NO6/c1-4-15(5-2)21-12(13(22-15)14(17)20-3)10-8-6-7-9-11(10)16(18)19/h6-9,12-13H,4-5H2,1-3H3/t12-,13+/m1/s1
InChIKeyIQWZZFZVDBWCGY-OLZOCXBDSA-N
XLogP2.74
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate 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

methyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate
CID 90019177
methyl (4R,5S)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate
CID 118151787
methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 118151823
methyl N-[2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolan-4-yl]sulfamate
CID 175002722
methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 175000233
dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate
CID 100891322
2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
CID 151291295
(2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide
CID 125497488
5-O-methyl 3-O-(113C)methyl 2-methyl-6-(113C)methyl-4-(2-nitrophenyl)-(2,3,4,5,6-13C5)3,4-dihydropyridine-3,5-dicarboxylate
CID 123354601
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 24944301
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate (CID 90018907) is methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate is CCC1(CC)O[C@H](C(=O)OC)[C@@H](c2ccccc2[N+](=O)[O-])O1.
What is the InChIKey of methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate?
The InChIKey is IQWZZFZVDBWCGY-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H19NO6/c1-4-15(5-2)21-12(13(22-15)14(17)20-3)10-8-6-7-9-11(10)16(18)19/h6-9,12-13H,4-5H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate?
methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 90018907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).