tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate

C19H25N3O3 — CID 167438769

IUPACtert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCc2ccc(C#N)cc2)C(=O)C1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)22-12-11-21(17(23)14-22)10-4-5-15-6-8-16(13-20)9-7-15/h6-9H,4-5,10-12,14H2,1-3H3
InChIKeyISMNKLHHEXPACQ-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.57
Rot. Bonds4

About tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate (PubChem CID 167438769) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate
PubChem CID167438769
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nametert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCc2ccc(C#N)cc2)C(=O)C1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)22-12-11-21(17(23)14-22)10-4-5-15-6-8-16(13-20)9-7-15/h6-9H,4-5,10-12,14H2,1-3H3
InChIKeyISMNKLHHEXPACQ-UHFFFAOYSA-N
XLogP2.57
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride
CID 23682953
tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447362
tert-butyl 4-decyl-3-oxopiperazine-1-carboxylate
CID 70137747
tert-butyl 4-[[4-(2-aminoethyl)phenyl]methyl]-3-oxopiperazine-1-carboxylate
CID 59239841
tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447601
tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-3-oxopiperazine-1-carboxylate
CID 66999518
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664
tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate
CID 144901133
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate
CID 168608847
tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 39860083
tert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate
CID 166062483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate (CID 167438769) is tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCc2ccc(C#N)cc2)C(=O)C1.
What is the InChIKey of tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is ISMNKLHHEXPACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)22-12-11-21(17(23)14-22)10-4-5-15-6-8-16(13-20)9-7-15/h6-9H,4-5,10-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 167438769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).