ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate

C26H27NO6 — CID 146319440

IUPACethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)[C@@H](C)Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2)C1
InChIInChI=1S/C26H27NO6/c1-3-31-26(30)19-10-7-13-27(16-19)25(29)17(2)32-20-11-12-21-22(18-8-5-4-6-9-18)15-24(28)33-23(21)14-20/h4-6,8-9,11-12,14-15,17,19H,3,7,10,13,16H2,1-2H3/t17-,19+/m1/s1
InChIKeyYSXFPXCBPXLESQ-MJGOQNOKSA-N
MW449.50 g/mol
LogP4.03
Rot. Bonds6

About ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate

ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate (PubChem CID 146319440) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate
PubChem CID146319440
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Nameethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)[C@@H](C)Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2)C1
InChIInChI=1S/C26H27NO6/c1-3-31-26(30)19-10-7-13-27(16-19)25(29)17(2)32-20-11-12-21-22(18-8-5-4-6-9-18)15-24(28)33-23(21)14-20/h4-6,8-9,11-12,14-15,17,19H,3,7,10,13,16H2,1-2H3/t17-,19+/m1/s1
InChIKeyYSXFPXCBPXLESQ-MJGOQNOKSA-N
XLogP4.03
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 138498529
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
(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
ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate
CID 155119661
N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 138490731
ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 151223866
(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-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490778
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
ethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 138490853

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate (CID 146319440) is ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)[C@@H](C)Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2)C1.
What is the InChIKey of ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate?
The InChIKey is YSXFPXCBPXLESQ-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H27NO6/c1-3-31-26(30)19-10-7-13-27(16-19)25(29)17(2)32-20-11-12-21-22(18-8-5-4-6-9-18)15-24(28)33-23(21)14-20/h4-6,8-9,11-12,14-15,17,19H,3,7,10,13,16H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 146319440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).