(3-methoxyphenyl)-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone

C21H25NO2 — CID 95592187

IUPAC(3-methoxyphenyl)-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone
SMILESCC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1cccc(OC)c1
InChIInChI=1S/C21H25NO2/c1-3-19(16-9-5-4-6-10-16)20-13-8-14-22(20)21(23)17-11-7-12-18(15-17)24-2/h4-7,9-12,15,19-20H,3,8,13-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyZRJJKRIJMJWIIN-PMACEKPBSA-N
MW323.44 g/mol
LogP4.49
Rot. Bonds5

About (3-methoxyphenyl)-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone

(3-methoxyphenyl)-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone (PubChem CID 95592187) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (3-methoxyphenyl)-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone
PubChem CID95592187
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(3-methoxyphenyl)-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone
SMILESCC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1cccc(OC)c1
InChIInChI=1S/C21H25NO2/c1-3-19(16-9-5-4-6-10-16)20-13-8-14-22(20)21(23)17-11-7-12-18(15-17)24-2/h4-7,9-12,15,19-20H,3,8,13-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyZRJJKRIJMJWIIN-PMACEKPBSA-N
XLogP4.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,3-dimethylquinoxalin-6-yl)-[2-(1-phenylpropyl)pyrrolidin-1-yl]methanone
CID 56800405
1H-indol-6-yl-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]methanone
CID 95592234
(5-bromo-3-pyridinyl)-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone
CID 95592245
N-[2-methyl-5-[(2R)-2-[(1R)-1-phenylpropyl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 95592222
[2-(aminomethyl)pyrrolidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119634499
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119597340
4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one
CID 120590724
[6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone
CID 95592365
[2-(2-hydroxypropyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 79548686
3-(2-methoxyethoxy)-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one
CID 95300829
methyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 531501
methyl (2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 22212303

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone (CID 95592187) is (3-methoxyphenyl)-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone is CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1cccc(OC)c1.
What is the InChIKey of (3-methoxyphenyl)-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone?
The InChIKey is ZRJJKRIJMJWIIN-PMACEKPBSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-19(16-9-5-4-6-10-16)20-13-8-14-22(20)21(23)17-11-7-12-18(15-17)24-2/h4-7,9-12,15,19-20H,3,8,13-14H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (3-methoxyphenyl)-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone?
(3-methoxyphenyl)-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone has a molecular weight of 323.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95592187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).