tert-butyl (4S)-6-[(1Z)-3-methoxycarbonylbuta-1,3-dienyl]-4,5-dimethyl-3,4-dihydro-2H-pyridine-1-carboxylate

C18H27NO4 — CID 146641691

IUPACtert-butyl (4S)-6-[(1Z)-3-methoxycarbonylbuta-1,3-dienyl]-4,5-dimethyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC=C(/C=C\C1=C(C)[C@@H](C)CCN1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C18H27NO4/c1-12-10-11-19(17(21)23-18(4,5)6)15(14(12)3)9-8-13(2)16(20)22-7/h8-9,12H,2,10-11H2,1,3-7H3/b9-8-/t12-/m0/s1
InChIKeyHVZOSPKWHAUWMH-LAUAKBEESA-N
MW321.42 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl (4S)-6-[(1Z)-3-methoxycarbonylbuta-1,3-dienyl]-4,5-dimethyl-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl (4S)-6-[(1Z)-3-methoxycarbonylbuta-1,3-dienyl]-4,5-dimethyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 146641691) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl (4S)-6-[(1Z)-3-methoxycarbonylbuta-1,3-dienyl]-4,5-dimethyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-6-[(1Z)-3-methoxycarbonylbuta-1,3-dienyl]-4,5-dimethyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID146641691
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl (4S)-6-[(1Z)-3-methoxycarbonylbuta-1,3-dienyl]-4,5-dimethyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC=C(/C=C\C1=C(C)[C@@H](C)CCN1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C18H27NO4/c1-12-10-11-19(17(21)23-18(4,5)6)15(14(12)3)9-8-13(2)16(20)22-7/h8-9,12H,2,10-11H2,1,3-7H3/b9-8-/t12-/m0/s1
InChIKeyHVZOSPKWHAUWMH-LAUAKBEESA-N
XLogP3.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-6-[(1Z)-3-methoxycarbonylbuta-1,3-dienyl]-4,5-dimethyl-3,4-dihydro-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-6-[(1Z)-3-methoxycarbonylbuta-1,3-dienyl]-4,5-dimethyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-6-[(1Z)-3-methoxycarbonylbuta-1,3-dienyl]-4,5-dimethyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 146641691) is tert-butyl (4S)-6-[(1Z)-3-methoxycarbonylbuta-1,3-dienyl]-4,5-dimethyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-6-[(1Z)-3-methoxycarbonylbuta-1,3-dienyl]-4,5-dimethyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-6-[(1Z)-3-methoxycarbonylbuta-1,3-dienyl]-4,5-dimethyl-3,4-dihydro-2H-pyridine-1-carboxylate is C=C(/C=C\C1=C(C)[C@@H](C)CCN1C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of tert-butyl (4S)-6-[(1Z)-3-methoxycarbonylbuta-1,3-dienyl]-4,5-dimethyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HVZOSPKWHAUWMH-LAUAKBEESA-N. The full InChI is InChI=1S/C18H27NO4/c1-12-10-11-19(17(21)23-18(4,5)6)15(14(12)3)9-8-13(2)16(20)22-7/h8-9,12H,2,10-11H2,1,3-7H3/b9-8-/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-6-[(1Z)-3-methoxycarbonylbuta-1,3-dienyl]-4,5-dimethyl-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (4S)-6-[(1Z)-3-methoxycarbonylbuta-1,3-dienyl]-4,5-dimethyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-6-[(1Z)-3-methoxycarbonylbuta-1,3-dienyl]-4,5-dimethyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 146641691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).