(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone

C17H30N2O — CID 106981337

IUPAC(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
SMILESCC(C)C1(C(=O)N2CC=C(C(C)(C)C)CC2)CCNC1
InChIInChI=1S/C17H30N2O/c1-13(2)17(8-9-18-12-17)15(20)19-10-6-14(7-11-19)16(3,4)5/h6,13,18H,7-12H2,1-5H3
InChIKeyDAVFSNZFXXZAOS-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.83
Rot. Bonds2

About (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone

(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone (PubChem CID 106981337) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone.

Molecular Properties

Compound Name(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
PubChem CID106981337
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
SMILESCC(C)C1(C(=O)N2CC=C(C(C)(C)C)CC2)CCNC1
InChIInChI=1S/C17H30N2O/c1-13(2)17(8-9-18-12-17)15(20)19-10-6-14(7-11-19)16(3,4)5/h6,13,18H,7-12H2,1-5H3
InChIKeyDAVFSNZFXXZAOS-UHFFFAOYSA-N
XLogP2.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
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 (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone?
The IUPAC name of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone (CID 106981337) is (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone.
What is the SMILES notation for (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone?
The canonical SMILES for (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone is CC(C)C1(C(=O)N2CC=C(C(C)(C)C)CC2)CCNC1.
What is the InChIKey of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone?
The InChIKey is DAVFSNZFXXZAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-13(2)17(8-9-18-12-17)15(20)19-10-6-14(7-11-19)16(3,4)5/h6,13,18H,7-12H2,1-5H3.
What are the key properties of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone?
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone has a molecular weight of 278.44 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone is sourced from PubChem (CID 106981337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).