trans-ethyl (1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate

C12H20O4 — CID 101019121

IUPACtrans-ethyl (1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)C[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-5-14-10(13)12(4)6-8(12)9-7-15-11(2,3)16-9/h8-9H,5-7H2,1-4H3/t8-,9+,12+/m1/s1
InChIKeyCSDZTHQMOJNASQ-PTRXPTGYSA-N
MW228.29 g/mol
LogP1.73
Rot. Bonds3

About trans-ethyl (1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate (PubChem CID 101019121) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate
PubChem CID101019121
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametrans-ethyl (1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)C[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-5-14-10(13)12(4)6-8(12)9-7-15-11(2,3)16-9/h8-9H,5-7H2,1-4H3/t8-,9+,12+/m1/s1
InChIKeyCSDZTHQMOJNASQ-PTRXPTGYSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze trans-ethyl (1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluoro-2-methylcyclopropane-1-carboxylic acid
CID 118909945
methyl 2-[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]acetate
CID 166524968
trans-ethyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate
CID 10846964
trans-methyl (1R,3R)-3-[(4R)-5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 11196204
(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxaspiro[2.4]heptan-4-one
CID 11769794
Methyl (1R,2R)-1-cyano-2-[(S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
CID 102066989
Methyl (1S,2S)-1-cyano-2-[(S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
CID 102066990
dimethyl (3S)-3-((4S)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1,1-dicarboxylate
CID 102316435
2,6,7-Trimethyl-1,4-dioxaspiro[2.4]heptan-5-one
CID 139245018
ethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate
CID 11673071
Dimethyl 2-methyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]butanedioate
CID 14633515
(3R,4R,5R)-5-[(1S)-1-(methoxymethoxy)ethyl]-3,4-dimethyloxolan-2-one
CID 102593602

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate (CID 101019121) is trans-ethyl (1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate is CCOC(=O)[C@@]1(C)C[C@@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate?
The InChIKey is CSDZTHQMOJNASQ-PTRXPTGYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-14-10(13)12(4)6-8(12)9-7-15-11(2,3)16-9/h8-9H,5-7H2,1-4H3/t8-,9+,12+/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 101019121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).