1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid

C15H18O5 — CID 85086376

IUPAC1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CC1COCc1ccccc1
InChIInChI=1S/C15H18O5/c1-2-20-14(18)15(13(16)17)8-12(15)10-19-9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,17)
InChIKeyWSPWDKYMPKJCSK-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.86
Rot. Bonds7

About 1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid

1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid (PubChem CID 85086376) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
PubChem CID85086376
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CC1COCc1ccccc1
InChIInChI=1S/C15H18O5/c1-2-20-14(18)15(13(16)17)8-12(15)10-19-9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,17)
InChIKeyWSPWDKYMPKJCSK-UHFFFAOYSA-N
XLogP1.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1,1-dicarboxylate
CID 10946695
cis-ethyl (1R,2S)-1-[methoxy(methyl)carbamoyl]-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 90322670
carbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 161093446
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
ethyl 2-[[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetate
CID 102115642
ethyl 1-(3-phenylmethoxypropyl)cyclopentane-1-carboxylate
CID 142267765
1-(methylamino)-3-(phenylmethoxymethyl)cyclobutane-1-carboxylic acid
CID 58601842
ethyl 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 58399380
4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 154035201
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
cis-(1S,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
CID 90322673

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid (CID 85086376) is 1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid is CCOC(=O)C1(C(=O)O)CC1COCc1ccccc1.
What is the InChIKey of 1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid?
The InChIKey is WSPWDKYMPKJCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-2-20-14(18)15(13(16)17)8-12(15)10-19-9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,17).
What are the key properties of 1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid?
1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid has a molecular weight of 278.30 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 85086376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).