trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate

C14H18O4 — CID 72544165

IUPACtrans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1c1ccc(C(OC)OC)cc1
InChIInChI=1S/C14H18O4/c1-16-13(15)12-8-11(12)9-4-6-10(7-5-9)14(17-2)18-3/h4-7,11-12,14H,8H2,1-3H3/t11-,12+/m1/s1
InChIKeyDWOZFNYTICWRCD-NEPJUHHUSA-N
MW250.29 g/mol
LogP2.25
Rot. Bonds5

About trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 72544165) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate
PubChem CID72544165
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nametrans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1c1ccc(C(OC)OC)cc1
InChIInChI=1S/C14H18O4/c1-16-13(15)12-8-11(12)9-4-6-10(7-5-9)14(17-2)18-3/h4-7,11-12,14H,8H2,1-3H3/t11-,12+/m1/s1
InChIKeyDWOZFNYTICWRCD-NEPJUHHUSA-N
XLogP2.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
CID 124585525
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl 2-[4-(methylamino)phenyl]cyclopropane-1-carboxylate
CID 59369268
trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate
CID 124564799
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
methyl 2-(4-chlorosulfanylphenyl)cyclopropane-1-carboxylate
CID 156652998
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
methyl 2-(4-chlorosulfonylphenyl)cyclopropane-1-carboxylate
CID 87712134
methyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate
CID 141133244
methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate
CID 172729107
dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 10616838
methyl 2-(3,5-dichlorophenyl)cyclopropane-1-carboxylate
CID 174888993

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate (CID 72544165) is trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@H]1c1ccc(C(OC)OC)cc1.
What is the InChIKey of trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is DWOZFNYTICWRCD-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18O4/c1-16-13(15)12-8-11(12)9-4-6-10(7-5-9)14(17-2)18-3/h4-7,11-12,14H,8H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 72544165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).