4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-[1-(sulfinoamino)ethyl]phenyl]methyl]piperidine

C22H34N2O6S — CID 70204746

IUPAC4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-[1-(sulfinoamino)ethyl]phenyl]methyl]piperidine
SMILESCCOC(=O)C1(Cc2cccc(C(C)NS(=O)O)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34N2O6S/c1-6-29-19(25)22(10-12-24(13-11-22)20(26)30-21(3,4)5)15-17-8-7-9-18(14-17)16(2)23-31(27)28/h7-9,14,16,23H,6,10-13,15H2,1-5H3,(H,27,28)
InChIKeyTXMWZTYOAUAILS-UHFFFAOYSA-N
MW454.59 g/mol
LogP3.60
Rot. Bonds7

About 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-[1-(sulfinoamino)ethyl]phenyl]methyl]piperidine

4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-[1-(sulfinoamino)ethyl]phenyl]methyl]piperidine (PubChem CID 70204746) has the molecular formula C22H34N2O6S and a molecular weight of 454.59 g/mol. Its IUPAC name is 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-[1-(sulfinoamino)ethyl]phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-[1-(sulfinoamino)ethyl]phenyl]methyl]piperidine
PubChem CID70204746
Molecular FormulaC22H34N2O6S
Molecular Weight454.59 g/mol
Exact Mass454.21
IUPAC Name4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-[1-(sulfinoamino)ethyl]phenyl]methyl]piperidine
SMILESCCOC(=O)C1(Cc2cccc(C(C)NS(=O)O)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34N2O6S/c1-6-29-19(25)22(10-12-24(13-11-22)20(26)30-21(3,4)5)15-17-8-7-9-18(14-17)16(2)23-31(27)28/h7-9,14,16,23H,6,10-13,15H2,1-5H3,(H,27,28)
InChIKeyTXMWZTYOAUAILS-UHFFFAOYSA-N
XLogP3.60
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-[1-(sulfinoamino)ethyl]phenyl]methyl]piperidine?
The IUPAC name of 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-[1-(sulfinoamino)ethyl]phenyl]methyl]piperidine (CID 70204746) is 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-[1-(sulfinoamino)ethyl]phenyl]methyl]piperidine.
What is the SMILES notation for 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-[1-(sulfinoamino)ethyl]phenyl]methyl]piperidine?
The canonical SMILES for 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-[1-(sulfinoamino)ethyl]phenyl]methyl]piperidine is CCOC(=O)C1(Cc2cccc(C(C)NS(=O)O)c2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-[1-(sulfinoamino)ethyl]phenyl]methyl]piperidine?
The InChIKey is TXMWZTYOAUAILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O6S/c1-6-29-19(25)22(10-12-24(13-11-22)20(26)30-21(3,4)5)15-17-8-7-9-18(14-17)16(2)23-31(27)28/h7-9,14,16,23H,6,10-13,15H2,1-5H3,(H,27,28).
What are the key properties of 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-[1-(sulfinoamino)ethyl]phenyl]methyl]piperidine?
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-[1-(sulfinoamino)ethyl]phenyl]methyl]piperidine has a molecular weight of 454.59 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-[1-(sulfinoamino)ethyl]phenyl]methyl]piperidine is sourced from PubChem (CID 70204746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).