tert-butyl 4-[cyclopropyl-[4-(4-methoxyphenyl)benzoyl]amino]piperidine-1-carboxylate

C27H34N2O4 — CID 118300922

IUPACtert-butyl 4-[cyclopropyl-[4-(4-methoxyphenyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C27H34N2O4/c1-27(2,3)33-26(31)28-17-15-23(16-18-28)29(22-11-12-22)25(30)21-7-5-19(6-8-21)20-9-13-24(32-4)14-10-20/h5-10,13-14,22-23H,11-12,15-18H2,1-4H3
InChIKeyCMEWZEWXOAUYMP-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.37
Rot. Bonds5

About tert-butyl 4-[cyclopropyl-[4-(4-methoxyphenyl)benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[cyclopropyl-[4-(4-methoxyphenyl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 118300922) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is tert-butyl 4-[cyclopropyl-[4-(4-methoxyphenyl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[cyclopropyl-[4-(4-methoxyphenyl)benzoyl]amino]piperidine-1-carboxylate
PubChem CID118300922
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Nametert-butyl 4-[cyclopropyl-[4-(4-methoxyphenyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C27H34N2O4/c1-27(2,3)33-26(31)28-17-15-23(16-18-28)29(22-11-12-22)25(30)21-7-5-19(6-8-21)20-9-13-24(32-4)14-10-20/h5-10,13-14,22-23H,11-12,15-18H2,1-4H3
InChIKeyCMEWZEWXOAUYMP-UHFFFAOYSA-N
XLogP5.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyclopropyl-[4-(4-methoxyphenyl)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[cyclopropyl-[4-(4-methoxyphenyl)benzoyl]amino]piperidine-1-carboxylate (CID 118300922) is tert-butyl 4-[cyclopropyl-[4-(4-methoxyphenyl)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[cyclopropyl-[4-(4-methoxyphenyl)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[cyclopropyl-[4-(4-methoxyphenyl)benzoyl]amino]piperidine-1-carboxylate is COc1ccc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[cyclopropyl-[4-(4-methoxyphenyl)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is CMEWZEWXOAUYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-27(2,3)33-26(31)28-17-15-23(16-18-28)29(22-11-12-22)25(30)21-7-5-19(6-8-21)20-9-13-24(32-4)14-10-20/h5-10,13-14,22-23H,11-12,15-18H2,1-4H3.
What are the key properties of tert-butyl 4-[cyclopropyl-[4-(4-methoxyphenyl)benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[cyclopropyl-[4-(4-methoxyphenyl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[cyclopropyl-[4-(4-methoxyphenyl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118300922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).