(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate

C21H23NO5 — CID 71896872

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
SMILESCc1ccc2c(COC(=O)C3CCCN3C(=O)C3CC3)cc(=O)oc2c1C
InChIInChI=1S/C21H23NO5/c1-12-5-8-16-15(10-18(23)27-19(16)13(12)2)11-26-21(25)17-4-3-9-22(17)20(24)14-6-7-14/h5,8,10,14,17H,3-4,6-7,9,11H2,1-2H3
InChIKeyODOHTPYWCQBKJP-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.85
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate (PubChem CID 71896872) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
PubChem CID71896872
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
SMILESCc1ccc2c(COC(=O)C3CCCN3C(=O)C3CC3)cc(=O)oc2c1C
InChIInChI=1S/C21H23NO5/c1-12-5-8-16-15(10-18(23)27-19(16)13(12)2)11-26-21(25)17-4-3-9-22(17)20(24)14-6-7-14/h5,8,10,14,17H,3-4,6-7,9,11H2,1-2H3
InChIKeyODOHTPYWCQBKJP-UHFFFAOYSA-N
XLogP2.85
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.85
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

(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307726
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906752
ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
CID 16554670
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2578490
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55937358
(3-methyl-1,2-oxazol-5-yl)methyl (2R)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
CID 97004961
(3-methyl-1,2-oxazol-5-yl)methyl (2S)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
CID 97004960
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
CID 3880003
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736191
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643120
7,8-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one
CID 3924084

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate (CID 71896872) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate is Cc1ccc2c(COC(=O)C3CCCN3C(=O)C3CC3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate?
The InChIKey is ODOHTPYWCQBKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-12-5-8-16-15(10-18(23)27-19(16)13(12)2)11-26-21(25)17-4-3-9-22(17)20(24)14-6-7-14/h5,8,10,14,17H,3-4,6-7,9,11H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 71896872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).