tert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate

C19H22N2O5 — CID 60559831

IUPACtert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C19H22N2O5/c1-19(2,3)26-18(24)21-10-4-5-14(21)17(23)20-13-7-8-15-12(11-13)6-9-16(22)25-15/h6-9,11,14H,4-5,10H2,1-3H3,(H,20,23)
InChIKeyHYXXNEDHJORGRT-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 60559831) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is tert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID60559831
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Nametert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C19H22N2O5/c1-19(2,3)26-18(24)21-10-4-5-14(21)17(23)20-13-7-8-15-12(11-13)6-9-16(22)25-15/h6-9,11,14H,4-5,10H2,1-3H3,(H,20,23)
InChIKeyHYXXNEDHJORGRT-UHFFFAOYSA-N
XLogP3.13
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 11937062
tert-butyl (2S)-2-[[3-methyl-4-[2-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118691654
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
1-(furan-2-carbonyl)-N-(2-oxochromen-6-yl)pyrrolidine-2-carboxamide
CID 55979205
tert-butyl (2R)-2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 36765757
tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51149886
tert-butyl (2R)-2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 117074032
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11934895
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 60559831) is tert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of tert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is HYXXNEDHJORGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-19(2,3)26-18(24)21-10-4-5-14(21)17(23)20-13-7-8-15-12(11-13)6-9-16(22)25-15/h6-9,11,14H,4-5,10H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 60559831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).