tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate

C16H28N2O2 — CID 115696340

IUPACtert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNC2CC=CC2)C1
InChIInChI=1S/C16H28N2O2/c1-16(2,3)20-15(19)18-10-6-7-13(12-18)11-17-14-8-4-5-9-14/h4-5,13-14,17H,6-12H2,1-3H3
InChIKeyGBKDSAHPZFNAEI-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate

tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 115696340) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate
PubChem CID115696340
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Nametert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNC2CC=CC2)C1
InChIInChI=1S/C16H28N2O2/c1-16(2,3)20-15(19)18-10-6-7-13(12-18)11-17-14-8-4-5-9-14/h4-5,13-14,17H,6-12H2,1-3H3
InChIKeyGBKDSAHPZFNAEI-UHFFFAOYSA-N
XLogP2.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl 3-[[(2-hydroxycyclohexyl)amino]methyl]piperidine-1-carboxylate
CID 103680177
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
CID 107239420
tert-butyl 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate
CID 103759161
tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112
tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661
tert-butyl 3-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]piperidine-1-carboxylate
CID 103881764
tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate
CID 84592299
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
tert-butyl 3-(cyclohexylmethylamino)azetidine-1-carboxylate
CID 63302844
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-[(piperidin-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 107242457

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate (CID 115696340) is tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNC2CC=CC2)C1.
What is the InChIKey of tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is GBKDSAHPZFNAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-16(2,3)20-15(19)18-10-6-7-13(12-18)11-17-14-8-4-5-9-14/h4-5,13-14,17H,6-12H2,1-3H3.
What are the key properties of tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 115696340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).