ethyl (3S)-1-[2-(6-ethyl-2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]piperidine-3-carboxylate

C28H31NO7 — CID 26887929

IUPACethyl (3S)-1-[2-(6-ethyl-2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)COc2cc3oc(C)c(Oc4ccccc4)c(=O)c3cc2CC)C1
InChIInChI=1S/C28H31NO7/c1-4-19-14-22-24(35-18(3)27(26(22)31)36-21-11-7-6-8-12-21)15-23(19)34-17-25(30)29-13-9-10-20(16-29)28(32)33-5-2/h6-8,11-12,14-15,20H,4-5,9-10,13,16-17H2,1-3H3/t20-/m0/s1
InChIKeyNIVUAVAMHXOEFN-FQEVSTJZSA-N
MW493.56 g/mol
LogP4.64
Rot. Bonds8

About ethyl (3S)-1-[2-(6-ethyl-2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-(6-ethyl-2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]piperidine-3-carboxylate (PubChem CID 26887929) has the molecular formula C28H31NO7 and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(6-ethyl-2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(6-ethyl-2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]piperidine-3-carboxylate
PubChem CID26887929
Molecular FormulaC28H31NO7
Molecular Weight493.56 g/mol
Exact Mass493.21
IUPAC Nameethyl (3S)-1-[2-(6-ethyl-2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)COc2cc3oc(C)c(Oc4ccccc4)c(=O)c3cc2CC)C1
InChIInChI=1S/C28H31NO7/c1-4-19-14-22-24(35-18(3)27(26(22)31)36-21-11-7-6-8-12-21)15-23(19)34-17-25(30)29-13-9-10-20(16-29)28(32)33-5-2/h6-8,11-12,14-15,20H,4-5,9-10,13,16-17H2,1-3H3/t20-/m0/s1
InChIKeyNIVUAVAMHXOEFN-FQEVSTJZSA-N
XLogP4.64
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-1-[2-(6-ethyl-2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-(4-benzoylphenoxy)acetyl]piperidine-3-carboxylate
CID 25163543
ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate
CID 51969349
ethyl (3R)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-3-carboxylate
CID 94014623
ethyl (3S)-1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylate
CID 51969024
ethyl (3R)-1-[2-(3-methylphenyl)acetyl]piperidine-3-carboxylate
CID 81338801
ethyl (3R)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]piperidine-3-carboxylate
CID 51969368
ethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 46046771
methyl 1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylate
CID 108731344
ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate
CID 146319440
1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride
CID 119543096
(3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid
CID 41087669
ethyl 1-[3-[benzyl-(2,5-dimethylfuran-3-carbonyl)amino]propanoyl]piperidine-3-carboxylate
CID 4153618

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(6-ethyl-2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(6-ethyl-2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]piperidine-3-carboxylate (CID 26887929) is ethyl (3S)-1-[2-(6-ethyl-2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(6-ethyl-2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(6-ethyl-2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)COc2cc3oc(C)c(Oc4ccccc4)c(=O)c3cc2CC)C1.
What is the InChIKey of ethyl (3S)-1-[2-(6-ethyl-2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]piperidine-3-carboxylate?
The InChIKey is NIVUAVAMHXOEFN-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31NO7/c1-4-19-14-22-24(35-18(3)27(26(22)31)36-21-11-7-6-8-12-21)15-23(19)34-17-25(30)29-13-9-10-20(16-29)28(32)33-5-2/h6-8,11-12,14-15,20H,4-5,9-10,13,16-17H2,1-3H3/t20-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(6-ethyl-2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(6-ethyl-2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]piperidine-3-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(6-ethyl-2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 26887929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).