(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid

C20H23NO6 — CID 40653207

IUPAC(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
SMILESCOc1ccc2c(C)c(CCC(=O)N3CCCC[C@@H]3C(=O)O)c(=O)oc2c1
InChIInChI=1S/C20H23NO6/c1-12-14-7-6-13(26-2)11-17(14)27-20(25)15(12)8-9-18(22)21-10-4-3-5-16(21)19(23)24/h6-7,11,16H,3-5,8-10H2,1-2H3,(H,23,24)/t16-/m1/s1
InChIKeyTYUFSXIBMQOPIZ-MRXNPFEDSA-N
MW373.41 g/mol
LogP2.51
Rot. Bonds5

About (2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid

(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid (PubChem CID 40653207) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is (2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
PubChem CID40653207
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
SMILESCOc1ccc2c(C)c(CCC(=O)N3CCCC[C@@H]3C(=O)O)c(=O)oc2c1
InChIInChI=1S/C20H23NO6/c1-12-14-7-6-13(26-2)11-17(14)27-20(25)15(12)8-9-18(22)21-10-4-3-5-16(21)19(23)24/h6-7,11,16H,3-5,8-10H2,1-2H3,(H,23,24)/t16-/m1/s1
InChIKeyTYUFSXIBMQOPIZ-MRXNPFEDSA-N
XLogP2.51
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]pyrrolidine-2-carboxamide
CID 39889964
7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
3-[3-(4-cyclopentylpiperazin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 134020798
(2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 6358080
1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid
CID 3840295
ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate
CID 46689733
3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one
CID 27034310
(2S)-1-[2-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 11920928
3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 119635712
N-cyclopentyl-N-ethyl-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 134060988
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 71951013
7-methoxy-4-methyl-3-[3-(2-methylmorpholin-4-yl)-3-oxopropyl]chromen-2-one
CID 51296291

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid (CID 40653207) is (2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid is COc1ccc2c(C)c(CCC(=O)N3CCCC[C@@H]3C(=O)O)c(=O)oc2c1.
What is the InChIKey of (2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is TYUFSXIBMQOPIZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23NO6/c1-12-14-7-6-13(26-2)11-17(14)27-20(25)15(12)8-9-18(22)21-10-4-3-5-16(21)19(23)24/h6-7,11,16H,3-5,8-10H2,1-2H3,(H,23,24)/t16-/m1/s1.
What are the key properties of (2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid?
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 40653207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).