(1S,2R)-2-phenylmethoxycarbonylcyclopent-3-ene-1-carboxylic acid

C14H14O4 — CID 122382706

IUPAC(1S,2R)-2-phenylmethoxycarbonylcyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C14H14O4/c15-13(16)11-7-4-8-12(11)14(17)18-9-10-5-2-1-3-6-10/h1-6,8,11-12H,7,9H2,(H,15,16)/t11-,12+/m0/s1
InChIKeyUNBBYINJAWSVON-NWDGAFQWSA-N
MW246.26 g/mol
LogP2.01
Rot. Bonds4

About (1S,2R)-2-phenylmethoxycarbonylcyclopent-3-ene-1-carboxylic acid

(1S,2R)-2-phenylmethoxycarbonylcyclopent-3-ene-1-carboxylic acid (PubChem CID 122382706) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (1S,2R)-2-phenylmethoxycarbonylcyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R)-2-phenylmethoxycarbonylcyclopent-3-ene-1-carboxylic acid
PubChem CID122382706
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(1S,2R)-2-phenylmethoxycarbonylcyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C14H14O4/c15-13(16)11-7-4-8-12(11)14(17)18-9-10-5-2-1-3-6-10/h1-6,8,11-12H,7,9H2,(H,15,16)/t11-,12+/m0/s1
InChIKeyUNBBYINJAWSVON-NWDGAFQWSA-N
XLogP2.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate
CID 134979924
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
benzyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate
CID 11356711
1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
CID 67113186
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
(1S,6S)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 7157276
methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate
CID 138979495
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-phenylmethoxycarbonylcyclopent-3-ene-1-carboxylic acid?
The IUPAC name of (1S,2R)-2-phenylmethoxycarbonylcyclopent-3-ene-1-carboxylic acid (CID 122382706) is (1S,2R)-2-phenylmethoxycarbonylcyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2R)-2-phenylmethoxycarbonylcyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,2R)-2-phenylmethoxycarbonylcyclopent-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of (1S,2R)-2-phenylmethoxycarbonylcyclopent-3-ene-1-carboxylic acid?
The InChIKey is UNBBYINJAWSVON-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H14O4/c15-13(16)11-7-4-8-12(11)14(17)18-9-10-5-2-1-3-6-10/h1-6,8,11-12H,7,9H2,(H,15,16)/t11-,12+/m0/s1.
What are the key properties of (1S,2R)-2-phenylmethoxycarbonylcyclopent-3-ene-1-carboxylic acid?
(1S,2R)-2-phenylmethoxycarbonylcyclopent-3-ene-1-carboxylic acid has a molecular weight of 246.26 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-phenylmethoxycarbonylcyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 122382706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).