1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid

C18H21NO5 — CID 122118636

IUPAC1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(C(=O)N1CC(C)CC(C(=O)O)C1)CO2
InChIInChI=1S/C18H21NO5/c1-11-5-13(18(21)22)9-19(8-11)17(20)14-6-12-7-15(23-2)3-4-16(12)24-10-14/h3-4,6-7,11,13H,5,8-10H2,1-2H3,(H,21,22)
InChIKeyMTZVWXPCBKQFLX-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.04
Rot. Bonds3

About 1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid

1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118636) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122118636
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(C(=O)N1CC(C)CC(C(=O)O)C1)CO2
InChIInChI=1S/C18H21NO5/c1-11-5-13(18(21)22)9-19(8-11)17(20)14-6-12-7-15(23-2)3-4-16(12)24-10-14/h3-4,6-7,11,13H,5,8-10H2,1-2H3,(H,21,22)
InChIKeyMTZVWXPCBKQFLX-UHFFFAOYSA-N
XLogP2.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119203
(6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 36713025
(3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122112139
1-[(2-chloro-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102219
1-[5-(4-methoxyphenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119923
(6-methoxy-2H-chromen-3-yl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124684607
1-(2,6-dimethoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117578
(6-methoxy-2H-chromen-3-yl)-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 166240010
2-phenylethyl 6-methoxy-2H-chromene-3-carboxylate
CID 1478823
1-(6-phenoxy-2H-chromen-3-yl)ethanone
CID 14971313
1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119554
2H-chromen-3-yl-[(3S)-3-methylpiperidin-1-yl]methanone
CID 36706766

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid (CID 122118636) is 1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid is COc1ccc2c(c1)C=C(C(=O)N1CC(C)CC(C(=O)O)C1)CO2.
What is the InChIKey of 1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is MTZVWXPCBKQFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-11-5-13(18(21)22)9-19(8-11)17(20)14-6-12-7-15(23-2)3-4-16(12)24-10-14/h3-4,6-7,11,13H,5,8-10H2,1-2H3,(H,21,22).
What are the key properties of 1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid?
1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).