tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate

C27H39N3O6 — CID 67844071

IUPACtert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)C1CCC(C(=O)NNC(=O)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
InChIInChI=1S/C27H39N3O6/c1-5-35-25(33)22-12-10-21(11-13-22)24(32)29-28-23(31)20-8-6-18(7-9-20)19-14-16-30(17-15-19)26(34)36-27(2,3)4/h6-9,19,21-22H,5,10-17H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyGOTKYOOUAWHIPI-UHFFFAOYSA-N
MW501.62 g/mol
LogP3.93
Rot. Bonds5

About tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate (PubChem CID 67844071) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate
PubChem CID67844071
Molecular FormulaC27H39N3O6
Molecular Weight501.62 g/mol
Exact Mass501.28
IUPAC Nametert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)C1CCC(C(=O)NNC(=O)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
InChIInChI=1S/C27H39N3O6/c1-5-35-25(33)22-12-10-21(11-13-22)24(32)29-28-23(31)20-8-6-18(7-9-20)19-14-16-30(17-15-19)26(34)36-27(2,3)4/h6-9,19,21-22H,5,10-17H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyGOTKYOOUAWHIPI-UHFFFAOYSA-N
XLogP3.93
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate
CID 67844024
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate
CID 164907724
tert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 54088694
tert-butyl 4-[(furan-3-carbonylamino)carbamoyl]piperidine-1-carboxylate
CID 49042732
tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate
CID 144572137
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate
CID 170286654
1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate
CID 55392751
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate
CID 118551049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate (CID 67844071) is tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate is CCOC(=O)C1CCC(C(=O)NNC(=O)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate?
The InChIKey is GOTKYOOUAWHIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-5-35-25(33)22-12-10-21(11-13-22)24(32)29-28-23(31)20-8-6-18(7-9-20)19-14-16-30(17-15-19)26(34)36-27(2,3)4/h6-9,19,21-22H,5,10-17H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate has a molecular weight of 501.62 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 67844071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).