[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)cyclobutyl]methanone

C16H21NO3 — CID 79410950

IUPAC[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)cyclobutyl]methanone
SMILESCc1cccc(C2(C(=O)N3C[C@@H](O)[C@@H](O)C3)CCC2)c1
InChIInChI=1S/C16H21NO3/c1-11-4-2-5-12(8-11)16(6-3-7-16)15(20)17-9-13(18)14(19)10-17/h2,4-5,8,13-14,18-19H,3,6-7,9-10H2,1H3/t13-,14+
InChIKeyLXMDGIIJOYJWKC-OKILXGFUSA-N
MW275.35 g/mol
LogP0.98
Rot. Bonds2

About [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)cyclobutyl]methanone

[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)cyclobutyl]methanone (PubChem CID 79410950) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)cyclobutyl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)cyclobutyl]methanone
PubChem CID79410950
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)cyclobutyl]methanone
SMILESCc1cccc(C2(C(=O)N3C[C@@H](O)[C@@H](O)C3)CCC2)c1
InChIInChI=1S/C16H21NO3/c1-11-4-2-5-12(8-11)16(6-3-7-16)15(20)17-9-13(18)14(19)10-17/h2,4-5,8,13-14,18-19H,3,6-7,9-10H2,1H3/t13-,14+
InChIKeyLXMDGIIJOYJWKC-OKILXGFUSA-N
XLogP0.98
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxyazetidin-1-yl)-[1-(3-methylphenyl)cyclobutyl]methanone
CID 63107346
(3-hydroxypiperidin-1-yl)-[1-(3-methylphenyl)cyclobutyl]methanone
CID 43416776
(4-aminopiperidin-1-yl)-[1-(3-methylphenyl)cyclohexyl]methanone;hydrochloride
CID 119376299
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[1-(3-methylphenyl)cyclopropyl]methanone
CID 71927956
4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one
CID 62897383
1-[1-(3-methylphenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168328
methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724218
1-[1-(3-methylphenyl)cyclopropanecarbonyl]pyrrolidine-3-sulfonamide
CID 154736148
propan-2-yl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724219
(3,5-dimethylpiperidin-1-yl)-[1-(3-fluorophenyl)cyclopentyl]methanone
CID 55341968
N-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-(3-methylphenyl)cyclopentane-1-carboxamide
CID 128649441
N-(4-methylcyclohexyl)-1-(3-methylphenyl)cyclobutane-1-carboxamide
CID 32668077

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)cyclobutyl]methanone?
The IUPAC name of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)cyclobutyl]methanone (CID 79410950) is [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)cyclobutyl]methanone.
What is the SMILES notation for [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)cyclobutyl]methanone?
The canonical SMILES for [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)cyclobutyl]methanone is Cc1cccc(C2(C(=O)N3C[C@@H](O)[C@@H](O)C3)CCC2)c1.
What is the InChIKey of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)cyclobutyl]methanone?
The InChIKey is LXMDGIIJOYJWKC-OKILXGFUSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-4-2-5-12(8-11)16(6-3-7-16)15(20)17-9-13(18)14(19)10-17/h2,4-5,8,13-14,18-19H,3,6-7,9-10H2,1H3/t13-,14+.
What are the key properties of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)cyclobutyl]methanone?
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)cyclobutyl]methanone has a molecular weight of 275.35 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)cyclobutyl]methanone is sourced from PubChem (CID 79410950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).