tert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate

C25H35N3O4 — CID 118551049

IUPACtert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C#N)ccc2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C25H35N3O4/c1-5-31-23(29)20-10-12-27(13-11-20)22-16-18(17-26)6-7-21(22)19-8-14-28(15-9-19)24(30)32-25(2,3)4/h6-7,16,19-20H,5,8-15H2,1-4H3
InChIKeyFIMWOQKFDQKZRH-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.45
Rot. Bonds4

About tert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate (PubChem CID 118551049) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate
PubChem CID118551049
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Nametert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C#N)ccc2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C25H35N3O4/c1-5-31-23(29)20-10-12-27(13-11-20)22-16-18(17-26)6-7-21(22)19-8-14-28(15-9-19)24(30)32-25(2,3)4/h6-7,16,19-20H,5,8-15H2,1-4H3
InChIKeyFIMWOQKFDQKZRH-UHFFFAOYSA-N
XLogP4.45
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 130187221
ethyl 1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550890
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 39860083
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate
CID 22227900
tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate
CID 67844071
tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 15947412
ethyl 1-(2-cyano-5-fluorophenyl)piperidine-4-carboxylate
CID 171316298
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-4-carboxylate
CID 63083153
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate (CID 118551049) is tert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate is CCOC(=O)C1CCN(c2cc(C#N)ccc2C2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is FIMWOQKFDQKZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-5-31-23(29)20-10-12-27(13-11-20)22-16-18(17-26)6-7-21(22)19-8-14-28(15-9-19)24(30)32-25(2,3)4/h6-7,16,19-20H,5,8-15H2,1-4H3.
What are the key properties of tert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 118551049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).