tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate

C25H38N2O3 — CID 137373058

IUPACtert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(NC(=O)C2CCCCC2)c2ccccc2)CC1
InChIInChI=1S/C25H38N2O3/c1-25(2,3)30-24(29)27-16-14-19(15-17-27)18-22(20-10-6-4-7-11-20)26-23(28)21-12-8-5-9-13-21/h4,6-7,10-11,19,21-22H,5,8-9,12-18H2,1-3H3,(H,26,28)
InChIKeyNFGFVNVJZRQMOX-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.46
Rot. Bonds5

About tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate (PubChem CID 137373058) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate
PubChem CID137373058
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Nametert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(NC(=O)C2CCCCC2)c2ccccc2)CC1
InChIInChI=1S/C25H38N2O3/c1-25(2,3)30-24(29)27-16-14-19(15-17-27)18-22(20-10-6-4-7-11-20)26-23(28)21-12-8-5-9-13-21/h4,6-7,10-11,19,21-22H,5,8-9,12-18H2,1-3H3,(H,26,28)
InChIKeyNFGFVNVJZRQMOX-UHFFFAOYSA-N
XLogP5.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate (CID 137373058) is tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(NC(=O)C2CCCCC2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate?
The InChIKey is NFGFVNVJZRQMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-25(2,3)30-24(29)27-16-14-19(15-17-27)18-22(20-10-6-4-7-11-20)26-23(28)21-12-8-5-9-13-21/h4,6-7,10-11,19,21-22H,5,8-9,12-18H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate has a molecular weight of 414.59 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate is sourced from PubChem (CID 137373058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).