(4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate

C20H21NO5 — CID 174554951

IUPAC(4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)N2CC(CO)C(c3ccccc3)C2)cc1
InChIInChI=1S/C20H21NO5/c1-25-19(23)15-7-9-17(10-8-15)26-20(24)21-11-16(13-22)18(12-21)14-5-3-2-4-6-14/h2-10,16,18,22H,11-13H2,1H3
InChIKeyYQXKQRQCZSZAGO-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.68
Rot. Bonds4

About (4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate

(4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate (PubChem CID 174554951) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
PubChem CID174554951
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)N2CC(CO)C(c3ccccc3)C2)cc1
InChIInChI=1S/C20H21NO5/c1-25-19(23)15-7-9-17(10-8-15)26-20(24)21-11-16(13-22)18(12-21)14-5-3-2-4-6-14/h2-10,16,18,22H,11-13H2,1H3
InChIKeyYQXKQRQCZSZAGO-UHFFFAOYSA-N
XLogP2.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 68911676
(4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 174540465
(4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate
CID 68911686
phenyl (3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidine-1-carboxylate
CID 11196412
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
(4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate
CID 91343396
(4-methoxycarbonylphenyl) 4-methylpiperidine-1-carboxylate
CID 70372833
5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid
CID 68909894
methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 155503093
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 120742751
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
phenyl 3-amino-4-methylpyrrolidine-1-carboxylate
CID 103576204

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate (CID 174554951) is (4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate is COC(=O)c1ccc(OC(=O)N2CC(CO)C(c3ccccc3)C2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is YQXKQRQCZSZAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-25-19(23)15-7-9-17(10-8-15)26-20(24)21-11-16(13-22)18(12-21)14-5-3-2-4-6-14/h2-10,16,18,22H,11-13H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate?
(4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 174554951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).