(3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid

C25H22N2O6 — CID 138490778

IUPAC(3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
SMILESC[C@@H](Oc1ccc2c(-c3ccccc3C#N)cc(=O)oc2c1)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C25H22N2O6/c1-15(24(29)27-10-4-6-17(14-27)25(30)31)32-18-8-9-20-21(12-23(28)33-22(20)11-18)19-7-3-2-5-16(19)13-26/h2-3,5,7-9,11-12,15,17H,4,6,10,14H2,1H3,(H,30,31)/t15-,17+/m1/s1
InChIKeyXPFOJOMXMDKZCM-WBVHZDCISA-N
MW446.46 g/mol
LogP3.42
Rot. Bonds5

About (3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid

(3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid (PubChem CID 138490778) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
PubChem CID138490778
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name(3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
SMILESC[C@@H](Oc1ccc2c(-c3ccccc3C#N)cc(=O)oc2c1)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C25H22N2O6/c1-15(24(29)27-10-4-6-17(14-27)25(30)31)32-18-8-9-20-21(12-23(28)33-22(20)11-18)19-7-3-2-5-16(19)13-26/h2-3,5,7-9,11-12,15,17H,4,6,10,14H2,1H3,(H,30,31)/t15-,17+/m1/s1
InChIKeyXPFOJOMXMDKZCM-WBVHZDCISA-N
XLogP3.42
TPSA120.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
methyl (3R)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate;(3R)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylic acid
CID 175817141
(3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490592
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 138490731
ethyl (3S)-1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 138498529
ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate
CID 146319440
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid
CID 146306482
(3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid
CID 155119669
1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 154634606
(3R)-1-(2-phenoxypropanoyl)piperidine-3-carboxylic acid
CID 81119430

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid (CID 138490778) is (3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid is C[C@@H](Oc1ccc2c(-c3ccccc3C#N)cc(=O)oc2c1)C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?
The InChIKey is XPFOJOMXMDKZCM-WBVHZDCISA-N. The full InChI is InChI=1S/C25H22N2O6/c1-15(24(29)27-10-4-6-17(14-27)25(30)31)32-18-8-9-20-21(12-23(28)33-22(20)11-18)19-7-3-2-5-16(19)13-26/h2-3,5,7-9,11-12,15,17H,4,6,10,14H2,1H3,(H,30,31)/t15-,17+/m1/s1.
What are the key properties of (3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?
(3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid has a molecular weight of 446.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 138490778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).