1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate

C12H19NO6 — CID 12013745

IUPAC1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate
SMILESCCOC(=O)N1[C@@H]([C@H]2COC(C)(C)O2)[C@@H]1C(=O)OC
InChIInChI=1S/C12H19NO6/c1-5-17-11(15)13-8(9(13)10(14)16-4)7-6-18-12(2,3)19-7/h7-9H,5-6H2,1-4H3/t7-,8+,9-,13?/m1/s1
InChIKeyUANKVPJIUGALGU-HFJXHZNHSA-N
MW273.28 g/mol
LogP0.52
Rot. Bonds3

About 1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate

1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate (PubChem CID 12013745) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is 1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate
PubChem CID12013745
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate
SMILESCCOC(=O)N1[C@@H]([C@H]2COC(C)(C)O2)[C@@H]1C(=O)OC
InChIInChI=1S/C12H19NO6/c1-5-17-11(15)13-8(9(13)10(14)16-4)7-6-18-12(2,3)19-7/h7-9H,5-6H2,1-4H3/t7-,8+,9-,13?/m1/s1
InChIKeyUANKVPJIUGALGU-HFJXHZNHSA-N
XLogP0.52
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate 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

4-O-ethyl 2-O-methyl (2S,4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-2,4-dicarboxylate
CID 72737158
4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate
CID 139092974
cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate
CID 10377713
ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 70353326
5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
CID 5255538
methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
methyl (4S,5S)-5-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154706321
methyl (4R,5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 156595132
ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate
CID 138966865
ethyl (2Z)-2-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxooxolan-2-ylidene]acetate
CID 102321743
ethyl 3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 11088377
ethyl (4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate
CID 59227131

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate (CID 12013745) is 1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate is CCOC(=O)N1[C@@H]([C@H]2COC(C)(C)O2)[C@@H]1C(=O)OC.
What is the InChIKey of 1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate?
The InChIKey is UANKVPJIUGALGU-HFJXHZNHSA-N. The full InChI is InChI=1S/C12H19NO6/c1-5-17-11(15)13-8(9(13)10(14)16-4)7-6-18-12(2,3)19-7/h7-9H,5-6H2,1-4H3/t7-,8+,9-,13?/m1/s1.
What are the key properties of 1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate?
1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate has a molecular weight of 273.28 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate is sourced from PubChem (CID 12013745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).