tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane

C20H30N2O3 — CID 144802299

IUPACtert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(C#N)(c2ccc(CO)cc2)CC1
InChIInChI=1S/C18H24N2O3.C2H6/c1-17(2,3)23-16(22)20-10-8-18(13-19,9-11-20)15-6-4-14(12-21)5-7-15;1-2/h4-7,21H,8-12H2,1-3H3;1-2H3
InChIKeyNMIBOGIWWRYCAC-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.00
Rot. Bonds2

About tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane

tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane (PubChem CID 144802299) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane
PubChem CID144802299
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(C#N)(c2ccc(CO)cc2)CC1
InChIInChI=1S/C18H24N2O3.C2H6/c1-17(2,3)23-16(22)20-10-8-18(13-19,9-11-20)15-6-4-14(12-21)5-7-15;1-2/h4-7,21H,8-12H2,1-3H3;1-2H3
InChIKeyNMIBOGIWWRYCAC-UHFFFAOYSA-N
XLogP4.00
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate
CID 126742922
tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile
CID 160790682
tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 22236898
tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate
CID 144901133
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
tert-butyl 2-[4-(1-cyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 166779572
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162353689
tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate
CID 134432038
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane (CID 144802299) is tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(C#N)(c2ccc(CO)cc2)CC1.
What is the InChIKey of tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane?
The InChIKey is NMIBOGIWWRYCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3.C2H6/c1-17(2,3)23-16(22)20-10-8-18(13-19,9-11-20)15-6-4-14(12-21)5-7-15;1-2/h4-7,21H,8-12H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane?
tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane has a molecular weight of 346.47 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 144802299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).