trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate

C11H13NO2 — CID 124585525

IUPACtrans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1c1ccc(N)cc1
InChIInChI=1S/C11H13NO2/c1-14-11(13)10-6-9(10)7-2-4-8(12)5-3-7/h2-5,9-10H,6,12H2,1H3/t9-,10+/m1/s1
InChIKeyABLMNIKWSKUYMA-ZJUUUORDSA-N
MW191.23 g/mol
LogP1.55
Rot. Bonds2

About trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate (PubChem CID 124585525) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
PubChem CID124585525
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Nametrans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1c1ccc(N)cc1
InChIInChI=1S/C11H13NO2/c1-14-11(13)10-6-9(10)7-2-4-8(12)5-3-7/h2-5,9-10H,6,12H2,1H3/t9-,10+/m1/s1
InChIKeyABLMNIKWSKUYMA-ZJUUUORDSA-N
XLogP1.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate 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

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
trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate
CID 72544165
methyl 2-(4-chlorosulfanylphenyl)cyclopropane-1-carboxylate
CID 156652998
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
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
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-aminophenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate (CID 124585525) is trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@H]1c1ccc(N)cc1.
What is the InChIKey of trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate?
The InChIKey is ABLMNIKWSKUYMA-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H13NO2/c1-14-11(13)10-6-9(10)7-2-4-8(12)5-3-7/h2-5,9-10H,6,12H2,1H3/t9-,10+/m1/s1.
What are the key properties of trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate has a molecular weight of 191.23 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 124585525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).