(3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

C30H31NO8 — CID 21027758

IUPAC(3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCOc1cc(C(=O)C(=O)N2CCCCC2C(=O)OCc2cccc(Oc3ccccc3)c2)cc(OC)c1OC
InChIInChI=1S/C30H31NO8/c1-35-25-17-21(18-26(36-2)28(25)37-3)27(32)29(33)31-15-8-7-14-24(31)30(34)38-19-20-10-9-13-23(16-20)39-22-11-5-4-6-12-22/h4-6,9-13,16-18,24H,7-8,14-15,19H2,1-3H3
InChIKeySHFDRUNMTYYHLY-UHFFFAOYSA-N
MW533.58 g/mol
LogP4.81
Rot. Bonds10

About (3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

(3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (PubChem CID 21027758) has the molecular formula C30H31NO8 and a molecular weight of 533.58 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
PubChem CID21027758
Molecular FormulaC30H31NO8
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Name(3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCOc1cc(C(=O)C(=O)N2CCCCC2C(=O)OCc2cccc(Oc3ccccc3)c2)cc(OC)c1OC
InChIInChI=1S/C30H31NO8/c1-35-25-17-21(18-26(36-2)28(25)37-3)27(32)29(33)31-15-8-7-14-24(31)30(34)38-19-20-10-9-13-23(16-20)39-22-11-5-4-6-12-22/h4-6,9-13,16-18,24H,7-8,14-15,19H2,1-3H3
InChIKeySHFDRUNMTYYHLY-UHFFFAOYSA-N
XLogP4.81
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate
CID 160819970
(3-methoxyphenyl)methyl 1-butanoylpyrrolidine-2-carboxylate
CID 60529591
2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
CID 144808951
1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 21027734
2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 71612229
2-(3-methoxyphenyl)ethyl 1-benzoylpiperidine-2-carboxylate
CID 166373036
ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
CID 2838010
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119355480
(2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 141020233
1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid
CID 121296315
benzyl (2R)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 1270397

Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The IUPAC name of (3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (CID 21027758) is (3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The canonical SMILES for (3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OCc2cccc(Oc3ccccc3)c2)cc(OC)c1OC.
What is the InChIKey of (3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The InChIKey is SHFDRUNMTYYHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO8/c1-35-25-17-21(18-26(36-2)28(25)37-3)27(32)29(33)31-15-8-7-14-24(31)30(34)38-19-20-10-9-13-23(16-20)39-22-11-5-4-6-12-22/h4-6,9-13,16-18,24H,7-8,14-15,19H2,1-3H3.
What are the key properties of (3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
(3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate has a molecular weight of 533.58 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 21027758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).