trans-methyl (1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylate

C12H20O4 — CID 131711900

IUPACtrans-methyl (1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](CC2(C)OCCO2)C1(C)C
InChIInChI=1S/C12H20O4/c1-11(2)8(9(11)10(13)14-4)7-12(3)15-5-6-16-12/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyUZKDAPNIZPKCNM-IUCAKERBSA-N
MW228.29 g/mol
LogP1.58
Rot. Bonds3

About trans-methyl (1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylate

trans-methyl (1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylate (PubChem CID 131711900) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is trans-methyl (1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylate
PubChem CID131711900
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametrans-methyl (1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](CC2(C)OCCO2)C1(C)C
InChIInChI=1S/C12H20O4/c1-11(2)8(9(11)10(13)14-4)7-12(3)15-5-6-16-12/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyUZKDAPNIZPKCNM-IUCAKERBSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze trans-methyl (1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

Butyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 118448629
methyl 2-[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]acetate
CID 166524968
Ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 19004805
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
Tert-butyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanoate
CID 85424235
Ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate
CID 135011047
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate
CID 135011234
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
CID 135038740
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate
CID 135038779
Methyl 1',5'-dimethylspiro[1,3-dioxolane-2,3'-bicyclo[4.1.0]heptane]-7'-carboxylate
CID 289611

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylate (CID 131711900) is trans-methyl (1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylate is COC(=O)[C@@H]1[C@H](CC2(C)OCCO2)C1(C)C.
What is the InChIKey of trans-methyl (1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylate?
The InChIKey is UZKDAPNIZPKCNM-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20O4/c1-11(2)8(9(11)10(13)14-4)7-12(3)15-5-6-16-12/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of trans-methyl (1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylate?
trans-methyl (1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3S)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 131711900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).