[(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone

C23H29NO2 — CID 101197737

IUPAC[(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone
SMILESCCCCCN1CC[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H29NO2/c1-3-4-8-16-24-17-15-21(23(25)19-9-6-5-7-10-19)22(24)18-11-13-20(26-2)14-12-18/h5-7,9-14,21-22H,3-4,8,15-17H2,1-2H3/t21-,22-/m0/s1
InChIKeyOWDOCEPMWFYADN-VXKWHMMOSA-N
MW351.49 g/mol
LogP5.13
Rot. Bonds8

About [(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone

[(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone (PubChem CID 101197737) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is [(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone
PubChem CID101197737
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name[(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone
SMILESCCCCCN1CC[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H29NO2/c1-3-4-8-16-24-17-15-21(23(25)19-9-6-5-7-10-19)22(24)18-11-13-20(26-2)14-12-18/h5-7,9-14,21-22H,3-4,8,15-17H2,1-2H3/t21-,22-/m0/s1
InChIKeyOWDOCEPMWFYADN-VXKWHMMOSA-N
XLogP5.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-1-(2-methoxyethyl)-2-phenylpyrrolidin-3-yl]-phenylmethanone
CID 101353476
1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 142751983
[(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone
CID 164685632
(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone
CID 6562474
2-(4-methoxyphenyl)-1-phenylpyrrolidine-3-carboxylic acid
CID 53435681
1-(4-methoxyphenyl)-2-tetradecyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167142756
1-[2-(4-methoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370835
(1-heptylpiperidin-4-yl)-phenylmethanone
CID 72793584
(1-hexylpiperidin-4-yl)-phenylmethanone
CID 21135926
(4Z)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5337292
butan-2-one;1-ethyl-4-methoxybenzene;(2S)-2-ethyl-1-pentylazetidine
CID 156731865
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone?
The IUPAC name of [(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone (CID 101197737) is [(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone?
The canonical SMILES for [(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone is CCCCCN1CC[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of [(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone?
The InChIKey is OWDOCEPMWFYADN-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H29NO2/c1-3-4-8-16-24-17-15-21(23(25)19-9-6-5-7-10-19)22(24)18-11-13-20(26-2)14-12-18/h5-7,9-14,21-22H,3-4,8,15-17H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of [(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone?
[(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone has a molecular weight of 351.49 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone is sourced from PubChem (CID 101197737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).