ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate

C22H29NO4 — CID 4261789

IUPACethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2cc(=O)oc3cc(C)c(C(C)C)cc23)C1
InChIInChI=1S/C22H29NO4/c1-5-26-22(25)16-7-6-8-23(12-16)13-17-10-21(24)27-20-9-15(4)18(14(2)3)11-19(17)20/h9-11,14,16H,5-8,12-13H2,1-4H3
InChIKeyIQQGGSNCZZANSZ-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.00
Rot. Bonds5

About ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate

ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate (PubChem CID 4261789) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate
PubChem CID4261789
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Nameethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2cc(=O)oc3cc(C)c(C(C)C)cc23)C1
InChIInChI=1S/C22H29NO4/c1-5-26-22(25)16-7-6-8-23(12-16)13-17-10-21(24)27-20-9-15(4)18(14(2)3)11-19(17)20/h9-11,14,16H,5-8,12-13H2,1-4H3
InChIKeyIQQGGSNCZZANSZ-UHFFFAOYSA-N
XLogP4.00
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.00
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
4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 78721457
ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
CID 16554670
ethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate
CID 2463919
methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate
CID 97005010
7-methyl-4-[[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one
CID 27248157
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 25445738
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2653842
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate (CID 4261789) is ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2cc(=O)oc3cc(C)c(C(C)C)cc23)C1.
What is the InChIKey of ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate?
The InChIKey is IQQGGSNCZZANSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-5-26-22(25)16-7-6-8-23(12-16)13-17-10-21(24)27-20-9-15(4)18(14(2)3)11-19(17)20/h9-11,14,16H,5-8,12-13H2,1-4H3.
What are the key properties of ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate?
ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 4261789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).