(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate

C18H21NO6S — CID 27931573

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)[C@@H]3CCCN3S(C)(=O)=O)c2cc1C
InChIInChI=1S/C18H21NO6S/c1-11-7-14-13(9-17(20)25-16(14)8-12(11)2)10-24-18(21)15-5-4-6-19(15)26(3,22)23/h7-9,15H,4-6,10H2,1-3H3/t15-/m0/s1
InChIKeyNLAGCTVRWSZJQO-HNNXBMFYSA-N
MW379.43 g/mol
LogP1.88
Rot. Bonds4

About (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate

(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 27931573) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID27931573
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)[C@@H]3CCCN3S(C)(=O)=O)c2cc1C
InChIInChI=1S/C18H21NO6S/c1-11-7-14-13(9-17(20)25-16(14)8-12(11)2)10-24-18(21)15-5-4-6-19(15)26(3,22)23/h7-9,15H,4-6,10H2,1-3H3/t15-/m0/s1
InChIKeyNLAGCTVRWSZJQO-HNNXBMFYSA-N
XLogP1.88
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55359198
(7-methyl-2-oxochromen-4-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2482740
(7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 42938923
(7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55926581
(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55305991
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368710
methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
CID 34923696
N-(4-methyl-2-oxochromen-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 18093540
(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
CID 71896872
(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307726
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 8527160
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 98283157

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate (CID 27931573) is (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate is Cc1cc2oc(=O)cc(COC(=O)[C@@H]3CCCN3S(C)(=O)=O)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is NLAGCTVRWSZJQO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-11-7-14-13(9-17(20)25-16(14)8-12(11)2)10-24-18(21)15-5-4-6-19(15)26(3,22)23/h7-9,15H,4-6,10H2,1-3H3/t15-/m0/s1.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 379.43 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 27931573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).