tert-butyl 4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H25NO3S — CID 134971583

IUPACtert-butyl 4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc([S@@](=O)CC2=CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H25NO3S/c1-14-5-7-16(8-6-14)23(21)13-15-9-11-19(12-10-15)17(20)22-18(2,3)4/h5-9H,10-13H2,1-4H3/t23-/m0/s1
InChIKeyBCRBHLOYFLDLNO-QHCPKHFHSA-N
MW335.47 g/mol
LogP3.67
Rot. Bonds3

About tert-butyl 4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 134971583) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is tert-butyl 4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID134971583
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Nametert-butyl 4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc([S@@](=O)CC2=CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H25NO3S/c1-14-5-7-16(8-6-14)23(21)13-15-9-11-19(12-10-15)17(20)22-18(2,3)4/h5-9H,10-13H2,1-4H3/t23-/m0/s1
InChIKeyBCRBHLOYFLDLNO-QHCPKHFHSA-N
XLogP3.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
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-[[(S)-(4-methylphenyl)sulfinyl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 134971583) is tert-butyl 4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1ccc([S@@](=O)CC2=CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BCRBHLOYFLDLNO-QHCPKHFHSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-14-5-7-16(8-6-14)23(21)13-15-9-11-19(12-10-15)17(20)22-18(2,3)4/h5-9H,10-13H2,1-4H3/t23-/m0/s1.
What are the key properties of tert-butyl 4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 134971583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).