[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone

C17H23NO2 — CID 133119640

IUPAC[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone
SMILESCc1ccc(C2(C(=O)N3C[C@H](C)[C@](C)(O)C3)CC2)cc1
InChIInChI=1S/C17H23NO2/c1-12-4-6-14(7-5-12)17(8-9-17)15(19)18-10-13(2)16(3,20)11-18/h4-7,13,20H,8-11H2,1-3H3/t13-,16+/m0/s1
InChIKeyOUVPMYUQNTUBIN-XJKSGUPXSA-N
MW273.38 g/mol
LogP2.26
Rot. Bonds2

About [(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone

[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone (PubChem CID 133119640) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone
PubChem CID133119640
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone
SMILESCc1ccc(C2(C(=O)N3C[C@H](C)[C@](C)(O)C3)CC2)cc1
InChIInChI=1S/C17H23NO2/c1-12-4-6-14(7-5-12)17(8-9-17)15(19)18-10-13(2)16(3,20)11-18/h4-7,13,20H,8-11H2,1-3H3/t13-,16+/m0/s1
InChIKeyOUVPMYUQNTUBIN-XJKSGUPXSA-N
XLogP2.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[1-(4-hydroxyphenyl)cyclopropyl]methanone
CID 166280981
(3,5-dimethylpiperidin-1-yl)-[4-(4-methylphenyl)oxan-4-yl]methanone
CID 75537654
[1-(4-methylphenyl)cyclobutyl]-piperidin-1-ylmethanone
CID 146883856
(3aS,7aS)-2-[4-(4-methylphenyl)oxane-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626890
[1-(4-chlorophenyl)cyclopropyl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679970
[1-(4-chlorophenyl)cyclobutyl]-(3-methylpiperidin-1-yl)methanone
CID 59277648
[1-(4-bromophenyl)cyclopropyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900531
(2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
CID 133119992
[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone
CID 97276592
ethane;(4-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 144893493
2-[1-(4-methylphenyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72879316
N,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 133114022

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone (CID 133119640) is [(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone is Cc1ccc(C2(C(=O)N3C[C@H](C)[C@](C)(O)C3)CC2)cc1.
What is the InChIKey of [(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone?
The InChIKey is OUVPMYUQNTUBIN-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-4-6-14(7-5-12)17(8-9-17)15(19)18-10-13(2)16(3,20)11-18/h4-7,13,20H,8-11H2,1-3H3/t13-,16+/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone?
[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone has a molecular weight of 273.38 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone is sourced from PubChem (CID 133119640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).