trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid

C19H18O5 — CID 10172009

IUPACtrans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOC(=O)[C@@]1(c2cccc(OCc3ccccc3)c2)C[C@@H]1C(=O)O
InChIInChI=1S/C19H18O5/c1-23-18(22)19(11-16(19)17(20)21)14-8-5-9-15(10-14)24-12-13-6-3-2-4-7-13/h2-10,16H,11-12H2,1H3,(H,20,21)/t16-,19-/m1/s1
InChIKeyORROYPZPXWHHPX-VQIMIIECSA-N
MW326.35 g/mol
LogP2.78
Rot. Bonds6

About trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 10172009) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID10172009
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Nametrans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOC(=O)[C@@]1(c2cccc(OCc3ccccc3)c2)C[C@@H]1C(=O)O
InChIInChI=1S/C19H18O5/c1-23-18(22)19(11-16(19)17(20)21)14-8-5-9-15(10-14)24-12-13-6-3-2-4-7-13/h2-10,16H,11-12H2,1H3,(H,20,21)/t16-,19-/m1/s1
InChIKeyORROYPZPXWHHPX-VQIMIIECSA-N
XLogP2.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[(3-nitrophenyl)methoxy]phenyl]cyclopropane-1-carboxylate
CID 58620226
trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[[3-[hydroxy(oxido)amino]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate
CID 163707729
cis-(1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylic acid
CID 59978540
methyl 1-[4-[[3-[hydroxy(phenyl)methyl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylate
CID 71113166
cis-(1R,2S)-2-N-hydroxy-1-N-methyl-1-[(4-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide;trans-methyl (1R,2R)-1-[3-(cyclobutylmethoxy)phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]cyclopropane-1-carboxylate
CID 160652679
9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953338
2-N-[(2-methylpropan-2-yl)oxy]-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 20748521
methyl 1-[3-(4-methoxyphenoxy)phenyl]-2-(nitrosocarbamoyl)cyclopropane-1-carboxylate
CID 142258797
(2R)-2-amino-2-(3-phenylmethoxyphenyl)propanoic acid
CID 7345316
N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 17086173
2-(methylamino)-1-(3-phenylmethoxyphenyl)ethanone;hydrochloride
CID 70190872
2,2-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 17086198

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid (CID 10172009) is trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid is COC(=O)[C@@]1(c2cccc(OCc3ccccc3)c2)C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is ORROYPZPXWHHPX-VQIMIIECSA-N. The full InChI is InChI=1S/C19H18O5/c1-23-18(22)19(11-16(19)17(20)21)14-8-5-9-15(10-14)24-12-13-6-3-2-4-7-13/h2-10,16H,11-12H2,1H3,(H,20,21)/t16-,19-/m1/s1.
What are the key properties of trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10172009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).