[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone

C13H16O2 — CID 73293861

IUPAC[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone
SMILESC[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@H]1[C@@H](C)O
InChIInChI=1S/C13H16O2/c1-8-11(9(2)14)12(8)13(15)10-6-4-3-5-7-10/h3-9,11-12,14H,1-2H3/t8-,9+,11-,12+/m0/s1
InChIKeyRGXYFKSGJPGYJP-BSJXLVFVSA-N
MW204.27 g/mol
LogP2.13
Rot. Bonds3

About [(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone

[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone (PubChem CID 73293861) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is [(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone
PubChem CID73293861
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone
SMILESC[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@H]1[C@@H](C)O
InChIInChI=1S/C13H16O2/c1-8-11(9(2)14)12(8)13(15)10-6-4-3-5-7-10/h3-9,11-12,14H,1-2H3/t8-,9+,11-,12+/m0/s1
InChIKeyRGXYFKSGJPGYJP-BSJXLVFVSA-N
XLogP2.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-phenylmethanone
CID 23243414
1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one
CID 11790611
(1R)-1-[(1R,2R,3S)-2-(benzenesulfonyl)-3-methylcyclopropyl]ethanol
CID 73294054
(1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde
CID 134999793
[(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone
CID 131860529
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
butane-2,3-diol;diphenylmethanone
CID 175235923
1-[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-phenylcyclopropyl]-2-methylpropan-1-one
CID 73294048
(2,4-dihydroxyoxolan-3-yl)-phenylmethanone
CID 174518097
[(1R,2R)-2-benzoyl-3-(4-methylphenyl)cyclopropyl]-phenylmethanone
CID 102521707
[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
phenyl-[(1S,5R,6S,7R,8R,12S,13R,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone
CID 99693783

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone?
The IUPAC name of [(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone (CID 73293861) is [(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone.
What is the SMILES notation for [(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone?
The canonical SMILES for [(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone is C[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@H]1[C@@H](C)O.
What is the InChIKey of [(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone?
The InChIKey is RGXYFKSGJPGYJP-BSJXLVFVSA-N. The full InChI is InChI=1S/C13H16O2/c1-8-11(9(2)14)12(8)13(15)10-6-4-3-5-7-10/h3-9,11-12,14H,1-2H3/t8-,9+,11-,12+/m0/s1.
What are the key properties of [(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone?
[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone has a molecular weight of 204.27 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone is sourced from PubChem (CID 73293861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).