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

C49H48N2O12 — CID 175817141

IUPACmethyl (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
SMILESCC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N1CCC[C@@H](C(=O)O)C1.COC(=O)[C@@H]1CCCN(C(=O)C(C)Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2)C1
InChIInChI=1S/C25H25NO6.C24H23NO6/c1-16(24(28)26-12-6-9-18(15-26)25(29)30-2)31-19-10-11-20-21(17-7-4-3-5-8-17)14-23(27)32-22(20)13-19;1-15(23(27)25-11-5-8-17(14-25)24(28)29)30-18-9-10-19-20(16-6-3-2-4-7-16)13-22(26)31-21(19)12-18/h3-5,7-8,10-11,13-14,16,18H,6,9,12,15H2,1-2H3;2-4,6-7,9-10,12-13,15,17H,5,8,11,14H2,1H3,(H,28,29)/t16?,18-;15?,17-/m11/s1
InChIKeyKBWJJGXUIRKZHR-IOKOXWSYSA-N
MW856.93 g/mol
LogP7.19
Rot. Bonds10

About 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

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 (PubChem CID 175817141) has the molecular formula C49H48N2O12 and a molecular weight of 856.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID175817141
Molecular FormulaC49H48N2O12
Molecular Weight856.93 g/mol
Exact Mass856.32
IUPAC Namemethyl (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
SMILESCC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N1CCC[C@@H](C(=O)O)C1.COC(=O)[C@@H]1CCCN(C(=O)C(C)Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2)C1
InChIInChI=1S/C25H25NO6.C24H23NO6/c1-16(24(28)26-12-6-9-18(15-26)25(29)30-2)31-19-10-11-20-21(17-7-4-3-5-8-17)14-23(27)32-22(20)13-19;1-15(23(27)25-11-5-8-17(14-25)24(28)29)30-18-9-10-19-20(16-6-3-2-4-7-16)13-22(26)31-21(19)12-18/h3-5,7-8,10-11,13-14,16,18H,6,9,12,15H2,1-2H3;2-4,6-7,9-10,12-13,15,17H,5,8,11,14H2,1H3,(H,28,29)/t16?,18-;15?,17-/m11/s1
InChIKeyKBWJJGXUIRKZHR-IOKOXWSYSA-N
XLogP7.19
TPSA183.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.93
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate
CID 146319440
(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid
CID 146306482
(3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490778
(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
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
4-[[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 982177
(3R)-1-(2-phenoxypropanoyl)piperidine-3-carboxylic acid
CID 81119430
(3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid
CID 155119669

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N1CCC[C@@H](C(=O)O)C1.COC(=O)[C@@H]1CCCN(C(=O)C(C)Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2)C1.
What is the InChIKey of 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?
The InChIKey is KBWJJGXUIRKZHR-IOKOXWSYSA-N. The full InChI is InChI=1S/C25H25NO6.C24H23NO6/c1-16(24(28)26-12-6-9-18(15-26)25(29)30-2)31-19-10-11-20-21(17-7-4-3-5-8-17)14-23(27)32-22(20)13-19;1-15(23(27)25-11-5-8-17(14-25)24(28)29)30-18-9-10-19-20(16-6-3-2-4-7-16)13-22(26)31-21(19)12-18/h3-5,7-8,10-11,13-14,16,18H,6,9,12,15H2,1-2H3;2-4,6-7,9-10,12-13,15,17H,5,8,11,14H2,1H3,(H,28,29)/t16?,18-;15?,17-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 856.93 g/mol, XLogP of 7.19, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175817141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).