methyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate

C18H20ClNO4 — CID 42893227

IUPACmethyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C18H20ClNO4/c1-11-7-16-13(9-14(11)19)12(8-17(21)24-16)10-20-6-4-3-5-15(20)18(22)23-2/h7-9,15H,3-6,10H2,1-2H3
InChIKeyVOLBGJLPRYZDDP-UHFFFAOYSA-N
MW349.81 g/mol
LogP3.28
Rot. Bonds3

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

methyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate (PubChem CID 42893227) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is methyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
PubChem CID42893227
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Namemethyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C18H20ClNO4/c1-11-7-16-13(9-14(11)19)12(8-17(21)24-16)10-20-6-4-3-5-15(20)18(22)23-2/h7-9,15H,3-6,10H2,1-2H3
InChIKeyVOLBGJLPRYZDDP-UHFFFAOYSA-N
XLogP3.28
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.28
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 (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
CID 34923696
methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate
CID 97005010
methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758306
1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 42926322
6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one
CID 52528933
6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one
CID 32732791
methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115536949
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368710
methyl (2R)-1-[(3-chloro-4-pyridinyl)methyl]piperidine-2-carboxylate
CID 79833064
methyl 1-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperidine-4-carboxylate
CID 2540473
1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide
CID 16598421
(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 methyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate (CID 42893227) is methyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1Cc1cc(=O)oc2cc(C)c(Cl)cc12.
What is the InChIKey of methyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate?
The InChIKey is VOLBGJLPRYZDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4/c1-11-7-16-13(9-14(11)19)12(8-17(21)24-16)10-20-6-4-3-5-15(20)18(22)23-2/h7-9,15H,3-6,10H2,1-2H3.
What are the key properties of methyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate?
methyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate has a molecular weight of 349.81 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 42893227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).