ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate

C20H25NO4 — CID 16554670

IUPACethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2cc(=O)oc3c(C)c(C)ccc23)C1
InChIInChI=1S/C20H25NO4/c1-4-24-20(23)15-6-5-9-21(11-15)12-16-10-18(22)25-19-14(3)13(2)7-8-17(16)19/h7-8,10,15H,4-6,9,11-12H2,1-3H3
InChIKeyUHKGCKATSFETGO-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.18
Rot. Bonds4

About ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate

ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate (PubChem CID 16554670) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
PubChem CID16554670
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Nameethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2cc(=O)oc3c(C)c(C)ccc23)C1
InChIInChI=1S/C20H25NO4/c1-4-24-20(23)15-6-5-9-21(11-15)12-16-10-18(22)25-19-14(3)13(2)7-8-17(16)19/h7-8,10,15H,4-6,9,11-12H2,1-3H3
InChIKeyUHKGCKATSFETGO-UHFFFAOYSA-N
XLogP3.18
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.18
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

ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
CID 2468520
ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate
CID 4261789
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 114480965
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
CID 71896872
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
7,8-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one
CID 3924084
ethyl (3R)-1-[(2-methoxycarbonylfuran-3-yl)methyl]piperidine-3-carboxylate
CID 81339448
ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
CID 1377071
ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 102665273

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate (CID 16554670) is ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2cc(=O)oc3c(C)c(C)ccc23)C1.
What is the InChIKey of ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate?
The InChIKey is UHKGCKATSFETGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-4-24-20(23)15-6-5-9-21(11-15)12-16-10-18(22)25-19-14(3)13(2)7-8-17(16)19/h7-8,10,15H,4-6,9,11-12H2,1-3H3.
What are the key properties of ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate?
ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 16554670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).