tert-butyl 4-[[(3-propan-2-ylcyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H32N2O2 — CID 103578515

IUPACtert-butyl 4-[[(3-propan-2-ylcyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)C1CC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C18H32N2O2/c1-13(2)15-10-16(11-15)19-12-14-6-8-20(9-7-14)17(21)22-18(3,4)5/h6,13,15-16,19H,7-12H2,1-5H3
InChIKeyMQFRVQYKVGAUDD-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl 4-[[(3-propan-2-ylcyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[[(3-propan-2-ylcyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 103578515) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is tert-butyl 4-[[(3-propan-2-ylcyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3-propan-2-ylcyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID103578515
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Nametert-butyl 4-[[(3-propan-2-ylcyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)C1CC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C18H32N2O2/c1-13(2)15-10-16(11-15)19-12-14-6-8-20(9-7-14)17(21)22-18(3,4)5/h6,13,15-16,19H,7-12H2,1-5H3
InChIKeyMQFRVQYKVGAUDD-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[[(3-propan-2-ylcyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3-propan-2-ylcyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 103578515) is tert-butyl 4-[[(3-propan-2-ylcyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3-propan-2-ylcyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3-propan-2-ylcyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)C1CC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[[(3-propan-2-ylcyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MQFRVQYKVGAUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-13(2)15-10-16(11-15)19-12-14-6-8-20(9-7-14)17(21)22-18(3,4)5/h6,13,15-16,19H,7-12H2,1-5H3.
What are the key properties of tert-butyl 4-[[(3-propan-2-ylcyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[[(3-propan-2-ylcyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 308.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3-propan-2-ylcyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 103578515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).