methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate

C9H15NO6 — CID 102288291

IUPACmethyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate
SMILESCOC(=O)[C@H](C[N+](=O)[O-])[C@@H]1COC(C)(C)O1
InChIInChI=1S/C9H15NO6/c1-9(2)15-5-7(16-9)6(4-10(12)13)8(11)14-3/h6-7H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKeyJZAMJWMRLKSPDW-RQJHMYQMSA-N
MW233.22 g/mol
LogP0.20
Rot. Bonds4

About methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate

methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate (PubChem CID 102288291) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate
PubChem CID102288291
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Namemethyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate
SMILESCOC(=O)[C@H](C[N+](=O)[O-])[C@@H]1COC(C)(C)O1
InChIInChI=1S/C9H15NO6/c1-9(2)15-5-7(16-9)6(4-10(12)13)8(11)14-3/h6-7H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKeyJZAMJWMRLKSPDW-RQJHMYQMSA-N
XLogP0.20
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.20
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 (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate 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 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 12641503
benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate
CID 11290277
methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 158040346
methyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(propylamino)acetate
CID 165477461
methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
CID 14381476
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 102153922
(4S)-4-[(1R)-1-[(E)-but-2-enoxy]-2-nitroethyl]-2,2-dimethyl-1,3-dioxolane
CID 101014290
(2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one
CID 174619022
dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate
CID 75090382
methyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]carbamate
CID 130024154
(4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1,1-dimethoxybutan-2-one
CID 13293632

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate?
The IUPAC name of methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate (CID 102288291) is methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate.
What is the SMILES notation for methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate?
The canonical SMILES for methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate is COC(=O)[C@H](C[N+](=O)[O-])[C@@H]1COC(C)(C)O1.
What is the InChIKey of methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate?
The InChIKey is JZAMJWMRLKSPDW-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H15NO6/c1-9(2)15-5-7(16-9)6(4-10(12)13)8(11)14-3/h6-7H,4-5H2,1-3H3/t6-,7+/m1/s1.
What are the key properties of methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate?
methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate has a molecular weight of 233.22 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate is sourced from PubChem (CID 102288291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).