tert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate

C22H31N3O3 — CID 71632873

IUPACtert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)N(Cc1ccccc1C#N)C(=O)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H31N3O3/c1-16(2)25(15-18-10-7-6-9-17(18)13-23)20(26)19-11-8-12-24(14-19)21(27)28-22(3,4)5/h6-7,9-10,16,19H,8,11-12,14-15H2,1-5H3
InChIKeyNXCBWXFNZCJKBO-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.94
Rot. Bonds4

About tert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate

tert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate (PubChem CID 71632873) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
PubChem CID71632873
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nametert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)N(Cc1ccccc1C#N)C(=O)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H31N3O3/c1-16(2)25(15-18-10-7-6-9-17(18)13-23)20(26)19-11-8-12-24(14-19)21(27)28-22(3,4)5/h6-7,9-10,16,19H,8,11-12,14-15H2,1-5H3
InChIKeyNXCBWXFNZCJKBO-UHFFFAOYSA-N
XLogP3.94
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 97174804
tert-butyl 4-[(2-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632883
tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 97177316
tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 71629903
tert-butyl 3-[4-(hydroxymethyl)naphthalene-2-carbonyl]piperidine-1-carboxylate
CID 121473838
tert-butyl 3-[benzyl(propyl)carbamoyl]piperidine-1-carboxylate
CID 55462555
tert-butyl (3R)-3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 156710383
tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
CID 1448007
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
tert-butyl 3-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]piperidine-1-carboxylate
CID 55441174
tert-butyl 3-(naphthalene-2-carbonyl)piperidine-1-carboxylate
CID 174881226
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate (CID 71632873) is tert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate is CC(C)N(Cc1ccccc1C#N)C(=O)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is NXCBWXFNZCJKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-16(2)25(15-18-10-7-6-9-17(18)13-23)20(26)19-11-8-12-24(14-19)21(27)28-22(3,4)5/h6-7,9-10,16,19H,8,11-12,14-15H2,1-5H3.
What are the key properties of tert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 71632873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).