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

C22H30NO4+ — CID 2463919

IUPACethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](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/p+1/t16-/m1/s1
InChIKeyIQQGGSNCZZANSZ-MRXNPFEDSA-O
MW372.49 g/mol
LogP2.58
Rot. Bonds5

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

ethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate (PubChem CID 2463919) has the molecular formula C22H30NO4+ and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate
PubChem CID2463919
Molecular FormulaC22H30NO4+
Molecular Weight372.49 g/mol
Exact Mass372.22
IUPAC Nameethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](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/p+1/t16-/m1/s1
InChIKeyIQQGGSNCZZANSZ-MRXNPFEDSA-O
XLogP2.58
TPSA60.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate with MolForge

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Related Compounds

4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8547498
(3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide
CID 9304739
ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate
CID 4261789
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2655455
ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939655
ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939614
methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate
CID 97005010
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 25445738
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
CID 5026475
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate
CID 6983177

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate (CID 2463919) is ethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+](Cc2cc(=O)oc3cc(C)c(C(C)C)cc23)C1.
What is the InChIKey of ethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate?
The InChIKey is IQQGGSNCZZANSZ-MRXNPFEDSA-O. 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/p+1/t16-/m1/s1.
What are the key properties of ethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 2463919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).