cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid

C11H12O3 — CID 10954383

IUPACcis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(c2ccccc2)C[C@H]1CO
InChIInChI=1S/C11H12O3/c12-7-9-6-11(9,10(13)14)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)/t9-,11+/m0/s1
InChIKeyPSMORJXEGALFGQ-GXSJLCMTSA-N
MW192.21 g/mol
LogP1.02
Rot. Bonds3

About cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid

cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid (PubChem CID 10954383) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid
PubChem CID10954383
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Namecis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(c2ccccc2)C[C@H]1CO
InChIInChI=1S/C11H12O3/c12-7-9-6-11(9,10(13)14)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)/t9-,11+/m0/s1
InChIKeyPSMORJXEGALFGQ-GXSJLCMTSA-N
XLogP1.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid (CID 10954383) is cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@@]1(c2ccccc2)C[C@H]1CO.
What is the InChIKey of cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid?
The InChIKey is PSMORJXEGALFGQ-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H12O3/c12-7-9-6-11(9,10(13)14)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)/t9-,11+/m0/s1.
What are the key properties of cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid has a molecular weight of 192.21 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 10954383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).