tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate

C18H30N2O2 — CID 141128389

IUPACtert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(CN2CCC(C#N)CC2)CC1
InChIInChI=1S/C18H30N2O2/c1-18(2,3)22-17(21)16-6-4-15(5-7-16)13-20-10-8-14(12-19)9-11-20/h14-16H,4-11,13H2,1-3H3
InChIKeyPRCHNFWSMFFHQN-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.37
Rot. Bonds3

About tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate

tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 141128389) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID141128389
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Nametert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(CN2CCC(C#N)CC2)CC1
InChIInChI=1S/C18H30N2O2/c1-18(2,3)22-17(21)16-6-4-15(5-7-16)13-20-10-8-14(12-19)9-11-20/h14-16H,4-11,13H2,1-3H3
InChIKeyPRCHNFWSMFFHQN-UHFFFAOYSA-N
XLogP3.37
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate (CID 141128389) is tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(CN2CCC(C#N)CC2)CC1.
What is the InChIKey of tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is PRCHNFWSMFFHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-18(2,3)22-17(21)16-6-4-15(5-7-16)13-20-10-8-14(12-19)9-11-20/h14-16H,4-11,13H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate?
tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 306.45 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 141128389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).