tert-butyl 2-[(cyclohex-3-en-1-ylmethylamino)methyl]piperidine-1-carboxylate

C18H32N2O2 — CID 106633840

IUPACtert-butyl 2-[(cyclohex-3-en-1-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNCC1CC=CCC1
InChIInChI=1S/C18H32N2O2/c1-18(2,3)22-17(21)20-12-8-7-11-16(20)14-19-13-15-9-5-4-6-10-15/h4-5,15-16,19H,6-14H2,1-3H3
InChIKeyMEQRYUXJHZWWQJ-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.72
Rot. Bonds4

About tert-butyl 2-[(cyclohex-3-en-1-ylmethylamino)methyl]piperidine-1-carboxylate

tert-butyl 2-[(cyclohex-3-en-1-ylmethylamino)methyl]piperidine-1-carboxylate (PubChem CID 106633840) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is tert-butyl 2-[(cyclohex-3-en-1-ylmethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(cyclohex-3-en-1-ylmethylamino)methyl]piperidine-1-carboxylate
PubChem CID106633840
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Nametert-butyl 2-[(cyclohex-3-en-1-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNCC1CC=CCC1
InChIInChI=1S/C18H32N2O2/c1-18(2,3)22-17(21)20-12-8-7-11-16(20)14-19-13-15-9-5-4-6-10-15/h4-5,15-16,19H,6-14H2,1-3H3
InChIKeyMEQRYUXJHZWWQJ-UHFFFAOYSA-N
XLogP3.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.72
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 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate
CID 107246835
tert-butyl 2-[(oxolan-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 103896929
tert-butyl 2-[(tert-butylamino)methyl]piperidine-1-carboxylate
CID 106632784
tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate
CID 106633029
tert-butyl 2-[2-(cyclohex-3-en-1-ylamino)propyl]piperidine-1-carboxylate
CID 103724014
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 2-[(oxan-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 106633797
tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026
tert-butyl 2-[(3-methylbutylamino)methyl]piperidine-1-carboxylate
CID 106632857
tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate
CID 106633105
tert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate
CID 106634472
tert-butyl 2-[(2-methylbutylamino)methyl]piperidine-1-carboxylate
CID 106633895

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(cyclohex-3-en-1-ylmethylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(cyclohex-3-en-1-ylmethylamino)methyl]piperidine-1-carboxylate (CID 106633840) is tert-butyl 2-[(cyclohex-3-en-1-ylmethylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(cyclohex-3-en-1-ylmethylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(cyclohex-3-en-1-ylmethylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CNCC1CC=CCC1.
What is the InChIKey of tert-butyl 2-[(cyclohex-3-en-1-ylmethylamino)methyl]piperidine-1-carboxylate?
The InChIKey is MEQRYUXJHZWWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-18(2,3)22-17(21)20-12-8-7-11-16(20)14-19-13-15-9-5-4-6-10-15/h4-5,15-16,19H,6-14H2,1-3H3.
What are the key properties of tert-butyl 2-[(cyclohex-3-en-1-ylmethylamino)methyl]piperidine-1-carboxylate?
tert-butyl 2-[(cyclohex-3-en-1-ylmethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 308.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(cyclohex-3-en-1-ylmethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 106633840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).