(3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide

C14H14N2O4 — CID 111102198

IUPAC(3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc2oc(=O)ccc2c1)N1CC[C@H](O)C1
InChIInChI=1S/C14H14N2O4/c17-11-5-6-16(8-11)14(19)15-10-2-3-12-9(7-10)1-4-13(18)20-12/h1-4,7,11,17H,5-6,8H2,(H,15,19)/t11-/m0/s1
InChIKeyNHMYIIUMDHVGIV-NSHDSACASA-N
MW274.28 g/mol
LogP1.39
Rot. Bonds1

About (3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide

(3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide (PubChem CID 111102198) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is (3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide
PubChem CID111102198
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name(3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc2oc(=O)ccc2c1)N1CC[C@H](O)C1
InChIInChI=1S/C14H14N2O4/c17-11-5-6-16(8-11)14(19)15-10-2-3-12-9(7-10)1-4-13(18)20-12/h1-4,7,11,17H,5-6,8H2,(H,15,19)/t11-/m0/s1
InChIKeyNHMYIIUMDHVGIV-NSHDSACASA-N
XLogP1.39
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide
CID 99808304
(3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 71992250
(2-oxochromen-6-yl)carbamic acid
CID 18427920
(3R)-N-(3,4-dimethylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111430925
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea
CID 95163140
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea
CID 95242282
(3R)-N-(2,3-dihydro-1H-inden-5-yl)-3-hydroxypyrrolidine-1-carboxamide
CID 111431168
N-(2-oxochromen-6-yl)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxamide
CID 48791498
N-(2-oxochromen-6-yl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 52688722
(3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 111431736
1-(4-hydroxyphenyl)-3-(2-oxochromen-6-yl)urea
CID 99832234
(3R)-3-hydroxy-N-(4-methoxy-3-methylphenyl)pyrrolidine-1-carboxamide
CID 111431474

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide (CID 111102198) is (3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide is O=C(Nc1ccc2oc(=O)ccc2c1)N1CC[C@H](O)C1.
What is the InChIKey of (3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide?
The InChIKey is NHMYIIUMDHVGIV-NSHDSACASA-N. The full InChI is InChI=1S/C14H14N2O4/c17-11-5-6-16(8-11)14(19)15-10-2-3-12-9(7-10)1-4-13(18)20-12/h1-4,7,11,17H,5-6,8H2,(H,15,19)/t11-/m0/s1.
What are the key properties of (3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide?
(3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111102198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).