tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate

C10H17NO2 — CID 13094787

IUPACtert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CCC1
InChIInChI=1S/C10H17NO2/c1-10(2,3)13-9(12)11-7-5-4-6-8-11/h4-5H,6-8H2,1-3H3
InChIKeySHHHRQFHCPINIB-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.18
Rot. Bonds

About tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 13094787) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID13094787
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nametert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CCC1
InChIInChI=1S/C10H17NO2/c1-10(2,3)13-9(12)11-7-5-4-6-8-11/h4-5H,6-8H2,1-3H3
InChIKeySHHHRQFHCPINIB-UHFFFAOYSA-N
XLogP2.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate (CID 13094787) is tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=CCC1.
What is the InChIKey of tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is SHHHRQFHCPINIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-10(2,3)13-9(12)11-7-5-4-6-8-11/h4-5H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 13094787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).