2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid

C14H16O4 — CID 170907534

IUPAC2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid
SMILESO=C(O)CC1CC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H16O4/c15-13(16)8-11-6-12(7-11)14(17)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)
InChIKeyNCIWUPFYZYEQEK-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.23
Rot. Bonds5

About 2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid

2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid (PubChem CID 170907534) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid.

Molecular Properties

Compound Name2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid
PubChem CID170907534
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid
SMILESO=C(O)CC1CC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H16O4/c15-13(16)8-11-6-12(7-11)14(17)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)
InChIKeyNCIWUPFYZYEQEK-UHFFFAOYSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate
CID 90205162
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate
CID 157404672
2-[3-[(3E)-4-phenylmethoxyhexa-1,3,5-trien-2-yl]cyclopentyl]acetic acid
CID 177141022
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate
CID 142754722
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
ethyl 3-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylate
CID 121454489
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid?
The IUPAC name of 2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid (CID 170907534) is 2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid.
What is the SMILES notation for 2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid?
The canonical SMILES for 2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid is O=C(O)CC1CC(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid?
The InChIKey is NCIWUPFYZYEQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c15-13(16)8-11-6-12(7-11)14(17)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16).
What are the key properties of 2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid?
2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid has a molecular weight of 248.28 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid is sourced from PubChem (CID 170907534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).