(1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid

C12H12O2 — CID 170898169

IUPAC(1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid
SMILESO=C(O)[C@]12C[C@H](c3ccccc3)[C@H]1C2
InChIInChI=1S/C12H12O2/c13-11(14)12-6-9(10(12)7-12)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,14)/t9-,10-,12+/m1/s1
InChIKeyVHFULZHJFFLFMA-FOGDFJRCSA-N
MW188.23 g/mol
LogP2.26
Rot. Bonds2

About (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid

(1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid (PubChem CID 170898169) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid
PubChem CID170898169
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid
SMILESO=C(O)[C@]12C[C@H](c3ccccc3)[C@H]1C2
InChIInChI=1S/C12H12O2/c13-11(14)12-6-9(10(12)7-12)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,14)/t9-,10-,12+/m1/s1
InChIKeyVHFULZHJFFLFMA-FOGDFJRCSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[(1R,2S)-4,4-dibromo-2-phenylcyclopentyl]benzene
CID 102136520
(1R,2R,4R,5R,6S,8R)-2,4,6,8-tetraphenylbicyclo[3.3.1]nonane-2,6-diol
CID 95931344
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
(3R,4S)-1-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167804813
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
1-[2-(morpholine-4-carbonyl)cyclopropyl]-3-phenylcyclobutane-1-carboxylic acid
CID 163448109
(7S,9S)-7,9-diphenyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 12885727
1-[(2-phenylcyclopropanecarbonyl)amino]cyclopentane-1-carboxylic acid
CID 78971312
2,2-dimethyl-1-(2-phenylcyclopropyl)propan-1-one
CID 76612897
N-[(1R,2R)-2-phenylcyclopropyl]acetamide
CID 6954168
trans-(1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylic acid
CID 70637110
(2S)-2-phenylcyclopropane-1,1-dicarboxylate
CID 7351189

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid?
The IUPAC name of (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid (CID 170898169) is (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid.
What is the SMILES notation for (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid?
The canonical SMILES for (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid is O=C(O)[C@]12C[C@H](c3ccccc3)[C@H]1C2.
What is the InChIKey of (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid?
The InChIKey is VHFULZHJFFLFMA-FOGDFJRCSA-N. The full InChI is InChI=1S/C12H12O2/c13-11(14)12-6-9(10(12)7-12)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,14)/t9-,10-,12+/m1/s1.
What are the key properties of (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid?
(1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid has a molecular weight of 188.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid is sourced from PubChem (CID 170898169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).