trans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid

C19H18O4 — CID 146201513

IUPACtrans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
SMILESCOC(=O)c1ccc([C@H]2C[C@@]2(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H18O4/c1-23-17(20)15-9-7-14(8-10-15)16-12-19(16,18(21)22)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,21,22)/t16-,19-/m1/s1
InChIKeyJKUPEMSRUSMSSV-VQIMIIECSA-N
MW310.35 g/mol
LogP3.27
Rot. Bonds5

About trans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid

trans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 146201513) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is trans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
PubChem CID146201513
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Nametrans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
SMILESCOC(=O)c1ccc([C@H]2C[C@@]2(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H18O4/c1-23-17(20)15-9-7-14(8-10-15)16-12-19(16,18(21)22)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,21,22)/t16-,19-/m1/s1
InChIKeyJKUPEMSRUSMSSV-VQIMIIECSA-N
XLogP3.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
(2S)-4-(1-benzylcyclopropyl)-4-hydroxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
CID 175559041
methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate
CID 992690
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
CID 146198441
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504
(2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate
CID 69199533
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
methyl 4-(1-benzyl-3-methyl-4-oxoazetidin-2-yl)benzoate
CID 122231365
methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate
CID 42604041
ethane;methoxymethane;methyl benzoate
CID 90999424

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid (CID 146201513) is trans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid is COC(=O)c1ccc([C@H]2C[C@@]2(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of trans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is JKUPEMSRUSMSSV-VQIMIIECSA-N. The full InChI is InChI=1S/C19H18O4/c1-23-17(20)15-9-7-14(8-10-15)16-12-19(16,18(21)22)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,21,22)/t16-,19-/m1/s1.
What are the key properties of trans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 310.35 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146201513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).