3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol

C32H46N2O3 — CID 142021357

IUPAC3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol
SMILESCN1CCC(C(O)CCc2ccccc2)CC1.O=C(O)C(CC1CCC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C17H23NO2.C15H23NO/c19-17(20)16(11-13-5-4-6-13)18-10-9-15(12-18)14-7-2-1-3-8-14;1-16-11-9-14(10-12-16)15(17)8-7-13-5-3-2-4-6-13/h1-3,7-8,13,15-16H,4-6,9-12H2,(H,19,20);2-6,14-15,17H,7-12H2,1H3
InChIKeyNUHFEJSQUALZHB-UHFFFAOYSA-N
MW506.73 g/mol
LogP5.44
Rot. Bonds9

About 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol

3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol (PubChem CID 142021357) has the molecular formula C32H46N2O3 and a molecular weight of 506.73 g/mol. Its IUPAC name is 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol.

Molecular Properties

Compound Name3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol
PubChem CID142021357
Molecular FormulaC32H46N2O3
Molecular Weight506.73 g/mol
Exact Mass506.35
IUPAC Name3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol
SMILESCN1CCC(C(O)CCc2ccccc2)CC1.O=C(O)C(CC1CCC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C17H23NO2.C15H23NO/c19-17(20)16(11-13-5-4-6-13)18-10-9-15(12-18)14-7-2-1-3-8-14;1-16-11-9-14(10-12-16)15(17)8-7-13-5-3-2-4-6-13/h1-3,7-8,13,15-16H,4-6,9-12H2,(H,19,20);2-6,14-15,17H,7-12H2,1H3
InChIKeyNUHFEJSQUALZHB-UHFFFAOYSA-N
XLogP5.44
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine
CID 142021125
2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 55039477
2-cyclobutyl-1-[(3S)-3-phenylpyrrolidin-1-yl]ethanol
CID 142021655
buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine
CID 142021351
2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine
CID 142021396
4-(1-hydroxy-3-phenylpropyl)-N-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carboxamide
CID 121499174
4-amino-2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 64693583
1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
CID 142020821
4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
CID 142020933
[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 131901997
2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine
CID 142021161
4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid
CID 154872176

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol?
The IUPAC name of 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol (CID 142021357) is 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol.
What is the SMILES notation for 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol?
The canonical SMILES for 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol is CN1CCC(C(O)CCc2ccccc2)CC1.O=C(O)C(CC1CCC1)N1CCC(c2ccccc2)C1.
What is the InChIKey of 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol?
The InChIKey is NUHFEJSQUALZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2.C15H23NO/c19-17(20)16(11-13-5-4-6-13)18-10-9-15(12-18)14-7-2-1-3-8-14;1-16-11-9-14(10-12-16)15(17)8-7-13-5-3-2-4-6-13/h1-3,7-8,13,15-16H,4-6,9-12H2,(H,19,20);2-6,14-15,17H,7-12H2,1H3.
What are the key properties of 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol?
3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol has a molecular weight of 506.73 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol is sourced from PubChem (CID 142021357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).