methyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate

C22H19NO5 — CID 171906384

IUPACmethyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)c2cc3ccccc3oc2=O)C1
InChIInChI=1S/C22H19NO5/c1-27-21(26)22(16-8-3-2-4-9-16)11-12-23(14-22)19(24)17-13-15-7-5-6-10-18(15)28-20(17)25/h2-10,13H,11-12,14H2,1H3
InChIKeyBOUUQCWQEXRXQZ-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.75
Rot. Bonds3

About methyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate

methyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate (PubChem CID 171906384) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate
PubChem CID171906384
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Namemethyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)c2cc3ccccc3oc2=O)C1
InChIInChI=1S/C22H19NO5/c1-27-21(26)22(16-8-3-2-4-9-16)11-12-23(14-22)19(24)17-13-15-7-5-6-10-18(15)28-20(17)25/h2-10,13H,11-12,14H2,1H3
InChIKeyBOUUQCWQEXRXQZ-UHFFFAOYSA-N
XLogP2.75
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
methyl (3S)-1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-phenylpyrrolidine-3-carboxylate
CID 124882733
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
6-methoxy-1'-(2-oxochromene-3-carbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746369
2-oxochromene-3-carboxylic acid
CID 161011590
methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate
CID 46420789
3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
CID 39572437
1'-(2-oxochromene-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618507
1-methyl-1'-(2-oxochromene-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one
CID 171906991
methyl 1-carbamoyl-4-phenylpiperidine-4-carboxylate
CID 56977637
3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 171385899

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate (CID 171906384) is methyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate is COC(=O)C1(c2ccccc2)CCN(C(=O)c2cc3ccccc3oc2=O)C1.
What is the InChIKey of methyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate?
The InChIKey is BOUUQCWQEXRXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c1-27-21(26)22(16-8-3-2-4-9-16)11-12-23(14-22)19(24)17-13-15-7-5-6-10-18(15)28-20(17)25/h2-10,13H,11-12,14H2,1H3.
What are the key properties of methyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate?
methyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 171906384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).