cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate

C13H16O4 — CID 125470953

IUPACcis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16O4/c1-15-11-5-4-8(6-12(11)16-2)9-7-10(9)13(14)17-3/h4-6,9-10H,7H2,1-3H3/t9-,10-/m0/s1
InChIKeyBFNSYVXHKGOFPU-UWVGGRQHSA-N
MW236.27 g/mol
LogP1.98
Rot. Bonds4

About cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate

cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate (PubChem CID 125470953) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
PubChem CID125470953
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namecis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16O4/c1-15-11-5-4-8(6-12(11)16-2)9-7-10(9)13(14)17-3/h4-6,9-10H,7H2,1-3H3/t9-,10-/m0/s1
InChIKeyBFNSYVXHKGOFPU-UWVGGRQHSA-N
XLogP1.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate
CID 10957323
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
cyclopropylmethyl 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclopropane-1-carboxylate
CID 147114747
trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
CID 124585525
2-(3-methoxy-4-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 82228571
trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate
CID 72544165
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclopropyl]ethanone
CID 43150284
methyl 2-[4-(methylamino)phenyl]cyclopropane-1-carboxylate
CID 59369268
trans-(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 138987329
(3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124858013
trans-(1S,2S)-N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
CID 95302224

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate (CID 125470953) is cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate?
The InChIKey is BFNSYVXHKGOFPU-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H16O4/c1-15-11-5-4-8(6-12(11)16-2)9-7-10(9)13(14)17-3/h4-6,9-10H,7H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate?
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 125470953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).