1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one

C18H25NO2 — CID 72853568

IUPAC1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESC[C@@H]1CN(C(=O)CCCc2ccccc2)C[C@@]1(O)C1CC1
InChIInChI=1S/C18H25NO2/c1-14-12-19(13-18(14,21)16-10-11-16)17(20)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,14,16,21H,5,8-13H2,1H3/t14-,18+/m1/s1
InChIKeyYVPHPKDMIJEDDI-KDOFPFPSSA-N
MW287.40 g/mol
LogP2.63
Rot. Bonds5

About 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one

1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 72853568) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID72853568
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESC[C@@H]1CN(C(=O)CCCc2ccccc2)C[C@@]1(O)C1CC1
InChIInChI=1S/C18H25NO2/c1-14-12-19(13-18(14,21)16-10-11-16)17(20)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,14,16,21H,5,8-13H2,1H3/t14-,18+/m1/s1
InChIKeyYVPHPKDMIJEDDI-KDOFPFPSSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one with MolForge

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Related Compounds

US11807646, Example 41
CID 139375376
US11807646, Example 30
CID 139375774
2-Pyrrolidinone, 1-(1-oxo-2-propylpentyl)-4-phenyl-
CID 3071503
1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 137643625
US11807646, Example 28
CID 139369775
US11807646, Example 43
CID 139370008
US11807646, Example 29
CID 139370446
N-(2-cyclopropyl-2-hydroxypropyl)-2-(4-fluorophenyl)acetamide
CID 52992734
(3R*,4R*)-1-[(2,4-difluorophenyl)acetyl]-3-isopropyl-4-methylpyrrolidin-3-ol
CID 70777958
1-[(3S)-3-Hydroxypyrrolidin-1-YL]-3-(2-methylphenyl)butan-1-one
CID 71922612
[(3R*,4R*)-4-[(dimethylamino)methyl]-1-(phenylacetyl)pyrrolidin-3-yl]methanol
CID 72837396
(3R)-1-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-3,4,4-trimethyl-3-pyrrolidinol
CID 72871251

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one (CID 72853568) is 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one is C[C@@H]1CN(C(=O)CCCc2ccccc2)C[C@@]1(O)C1CC1.
What is the InChIKey of 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is YVPHPKDMIJEDDI-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H25NO2/c1-14-12-19(13-18(14,21)16-10-11-16)17(20)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,14,16,21H,5,8-13H2,1H3/t14-,18+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 287.40 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 72853568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).