methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate

C19H23NO4 — CID 34923696

IUPACmethyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1Cc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C19H23NO4/c1-12-8-15-14(10-18(21)24-17(15)9-13(12)2)11-20-7-5-4-6-16(20)19(22)23-3/h8-10,16H,4-7,11H2,1-3H3/t16-/m0/s1
InChIKeyZDTFYZTZJQXTPX-INIZCTEOSA-N
MW329.40 g/mol
LogP2.94
Rot. Bonds3

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

methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate (PubChem CID 34923696) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
PubChem CID34923696
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namemethyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1Cc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C19H23NO4/c1-12-8-15-14(10-18(21)24-17(15)9-13(12)2)11-20-7-5-4-6-16(20)19(22)23-3/h8-10,16H,4-7,11H2,1-3H3/t16-/m0/s1
InChIKeyZDTFYZTZJQXTPX-INIZCTEOSA-N
XLogP2.94
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.94
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 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
CID 42893227
methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate
CID 97005010
6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 50983259
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 8833523
methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758306
methyl 1-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperidine-4-carboxylate
CID 2540473
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 27931573
6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 36900963
methyl (2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-2-carboxylate
CID 97066427
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate
CID 104930222
methyl 1-[(7-methyl-2-oxochromen-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 47029505

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate (CID 34923696) is methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1Cc1cc(=O)oc2cc(C)c(C)cc12.
What is the InChIKey of methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate?
The InChIKey is ZDTFYZTZJQXTPX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12-8-15-14(10-18(21)24-17(15)9-13(12)2)11-20-7-5-4-6-16(20)19(22)23-3/h8-10,16H,4-7,11H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate?
methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 34923696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).