4-ethoxy-2-[4-methoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]piperidine-1-carboxylic acid

C23H34N2O8 — CID 175472064

IUPAC4-ethoxy-2-[4-methoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]piperidine-1-carboxylic acid
SMILESCCOC1CCN(C(=O)O)C(c2ccc(C(=O)OC)cc2OCCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H34N2O8/c1-6-31-16-9-11-25(22(28)29)18(14-16)17-8-7-15(20(26)30-5)13-19(17)32-12-10-24-21(27)33-23(2,3)4/h7-8,13,16,18H,6,9-12,14H2,1-5H3,(H,24,27)(H,28,29)
InChIKeyFSBMNZSYHCRQPA-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.60
Rot. Bonds8

About 4-ethoxy-2-[4-methoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]piperidine-1-carboxylic acid

4-ethoxy-2-[4-methoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]piperidine-1-carboxylic acid (PubChem CID 175472064) has the molecular formula C23H34N2O8 and a molecular weight of 466.53 g/mol. Its IUPAC name is 4-ethoxy-2-[4-methoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-ethoxy-2-[4-methoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]piperidine-1-carboxylic acid
PubChem CID175472064
Molecular FormulaC23H34N2O8
Molecular Weight466.53 g/mol
Exact Mass466.23
IUPAC Name4-ethoxy-2-[4-methoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]piperidine-1-carboxylic acid
SMILESCCOC1CCN(C(=O)O)C(c2ccc(C(=O)OC)cc2OCCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H34N2O8/c1-6-31-16-9-11-25(22(28)29)18(14-16)17-8-7-15(20(26)30-5)13-19(17)32-12-10-24-21(27)33-23(2,3)4/h7-8,13,16,18H,6,9-12,14H2,1-5H3,(H,24,27)(H,28,29)
InChIKeyFSBMNZSYHCRQPA-UHFFFAOYSA-N
XLogP3.60
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-acetamidoethoxy)-4-methoxycarbonylphenyl]-4-ethoxypiperidine-1-carboxylic acid
CID 175472123
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 11324372
methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 177055235
methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
CID 138683323
dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 102004963
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582515
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582429
methyl 3-ethoxy-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]methyl]benzoate
CID 67640429
tert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate
CID 164586396
tert-butyl 3-(2-ethyl-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 90730266

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-[4-methoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-ethoxy-2-[4-methoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]piperidine-1-carboxylic acid (CID 175472064) is 4-ethoxy-2-[4-methoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-ethoxy-2-[4-methoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-ethoxy-2-[4-methoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]piperidine-1-carboxylic acid is CCOC1CCN(C(=O)O)C(c2ccc(C(=O)OC)cc2OCCNC(=O)OC(C)(C)C)C1.
What is the InChIKey of 4-ethoxy-2-[4-methoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]piperidine-1-carboxylic acid?
The InChIKey is FSBMNZSYHCRQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O8/c1-6-31-16-9-11-25(22(28)29)18(14-16)17-8-7-15(20(26)30-5)13-19(17)32-12-10-24-21(27)33-23(2,3)4/h7-8,13,16,18H,6,9-12,14H2,1-5H3,(H,24,27)(H,28,29).
What are the key properties of 4-ethoxy-2-[4-methoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]piperidine-1-carboxylic acid?
4-ethoxy-2-[4-methoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]piperidine-1-carboxylic acid has a molecular weight of 466.53 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-[4-methoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175472064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).