1-O-tert-butyl 4-O-methyl 4-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]piperidine-1,4-dicarboxylate

C25H34N2O7S — CID 142656827

IUPAC1-O-tert-butyl 4-O-methyl 4-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(NS(=O)(=O)C2(OC)C=CC(c3ccccc3)=CC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H34N2O7S/c1-23(2,3)34-22(29)27-17-15-24(16-18-27,21(28)32-4)26-35(30,31)25(33-5)13-11-20(12-14-25)19-9-7-6-8-10-19/h6-13,26H,14-18H2,1-5H3
InChIKeyGPXLVHCXLBISFZ-UHFFFAOYSA-N
MW506.62 g/mol
LogP3.23
Rot. Bonds6

About 1-O-tert-butyl 4-O-methyl 4-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]piperidine-1,4-dicarboxylate (PubChem CID 142656827) has the molecular formula C25H34N2O7S and a molecular weight of 506.62 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]piperidine-1,4-dicarboxylate
PubChem CID142656827
Molecular FormulaC25H34N2O7S
Molecular Weight506.62 g/mol
Exact Mass506.21
IUPAC Name1-O-tert-butyl 4-O-methyl 4-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(NS(=O)(=O)C2(OC)C=CC(c3ccccc3)=CC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H34N2O7S/c1-23(2,3)34-22(29)27-17-15-24(16-18-27,21(28)32-4)26-35(30,31)25(33-5)13-11-20(12-14-25)19-9-7-6-8-10-19/h6-13,26H,14-18H2,1-5H3
InChIKeyGPXLVHCXLBISFZ-UHFFFAOYSA-N
XLogP3.23
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-O-tert-butyl 4-O-methyl 4-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]piperidine-1,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate
CID 174422621
1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate
CID 23641173
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 162372020
1-O-tert-butyl 4-O-methyl 4-(5-methyl-1,2-oxazol-3-yl)piperidine-1,4-dicarboxylate
CID 172630737
tert-butyl 4-benzyl-4-(methanesulfonamido)piperidine-1-carboxylate
CID 20664724
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate
CID 58770778
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
1-O-tert-butyl 4-O-methyl 4-[(2,2,2-trifluoroacetyl)amino]piperidine-1,4-dicarboxylate
CID 74890385
tert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,4-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate
CID 70033843

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]piperidine-1,4-dicarboxylate (CID 142656827) is 1-O-tert-butyl 4-O-methyl 4-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]piperidine-1,4-dicarboxylate is COC(=O)C1(NS(=O)(=O)C2(OC)C=CC(c3ccccc3)=CC2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]piperidine-1,4-dicarboxylate?
The InChIKey is GPXLVHCXLBISFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O7S/c1-23(2,3)34-22(29)27-17-15-24(16-18-27,21(28)32-4)26-35(30,31)25(33-5)13-11-20(12-14-25)19-9-7-6-8-10-19/h6-13,26H,14-18H2,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]piperidine-1,4-dicarboxylate has a molecular weight of 506.62 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 142656827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).