(4-cyclohexyloxyphenyl)-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]methanone;formic acid

C25H31NO4 — CID 143232474

IUPAC(4-cyclohexyloxyphenyl)-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]methanone;formic acid
SMILESCc1ccccc1[C@@H]1CCN(C(=O)c2ccc(OC3CCCCC3)cc2)C1.O=CO
InChIInChI=1S/C24H29NO2.CH2O2/c1-18-7-5-6-10-23(18)20-15-16-25(17-20)24(26)19-11-13-22(14-12-19)27-21-8-3-2-4-9-21;2-1-3/h5-7,10-14,20-21H,2-4,8-9,15-17H2,1H3;1H,(H,2,3)/t20-;/m1./s1
InChIKeyOPFHOEGJQSEQFQ-VEIFNGETSA-N
MW409.53 g/mol
LogP5.04
Rot. Bonds4

About (4-cyclohexyloxyphenyl)-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]methanone;formic acid

(4-cyclohexyloxyphenyl)-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]methanone;formic acid (PubChem CID 143232474) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is (4-cyclohexyloxyphenyl)-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]methanone;formic acid.

Molecular Properties

Compound Name(4-cyclohexyloxyphenyl)-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]methanone;formic acid
PubChem CID143232474
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name(4-cyclohexyloxyphenyl)-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]methanone;formic acid
SMILESCc1ccccc1[C@@H]1CCN(C(=O)c2ccc(OC3CCCCC3)cc2)C1.O=CO
InChIInChI=1S/C24H29NO2.CH2O2/c1-18-7-5-6-10-23(18)20-15-16-25(17-20)24(26)19-11-13-22(14-12-19)27-21-8-3-2-4-9-21;2-1-3/h5-7,10-14,20-21H,2-4,8-9,15-17H2,1H3;1H,(H,2,3)/t20-;/m1./s1
InChIKeyOPFHOEGJQSEQFQ-VEIFNGETSA-N
XLogP5.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyclobutyloxybenzoyl)pyrrolidine-3-carboxylic acid
CID 119354149
[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 95292486
[4-(4-methylphenoxy)piperidin-1-yl]-phenylmethanone
CID 110397046
6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 70723396
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396821
(4-cyclopentyloxyphenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 55605217
[4-(benzenesulfonyl)piperazin-1-yl]-(4-cyclopentyloxyphenyl)methanone
CID 55605182
(2R)-2-amino-1-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119314086
3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 95296201
2-[3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975828
2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
CID 56890268
3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one
CID 95596933

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexyloxyphenyl)-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]methanone;formic acid?
The IUPAC name of (4-cyclohexyloxyphenyl)-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]methanone;formic acid (CID 143232474) is (4-cyclohexyloxyphenyl)-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]methanone;formic acid.
What is the SMILES notation for (4-cyclohexyloxyphenyl)-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]methanone;formic acid?
The canonical SMILES for (4-cyclohexyloxyphenyl)-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]methanone;formic acid is Cc1ccccc1[C@@H]1CCN(C(=O)c2ccc(OC3CCCCC3)cc2)C1.O=CO.
What is the InChIKey of (4-cyclohexyloxyphenyl)-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]methanone;formic acid?
The InChIKey is OPFHOEGJQSEQFQ-VEIFNGETSA-N. The full InChI is InChI=1S/C24H29NO2.CH2O2/c1-18-7-5-6-10-23(18)20-15-16-25(17-20)24(26)19-11-13-22(14-12-19)27-21-8-3-2-4-9-21;2-1-3/h5-7,10-14,20-21H,2-4,8-9,15-17H2,1H3;1H,(H,2,3)/t20-;/m1./s1.
What are the key properties of (4-cyclohexyloxyphenyl)-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]methanone;formic acid?
(4-cyclohexyloxyphenyl)-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]methanone;formic acid has a molecular weight of 409.53 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyloxyphenyl)-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]methanone;formic acid is sourced from PubChem (CID 143232474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).