tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C18H23NO4 — CID 163661065

IUPACtert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C=CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-12-6-5-7-15(19)13-8-10-14(11-9-13)16(20)22-4/h5,7-11,15H,6,12H2,1-4H3/t15-/m0/s1
InChIKeyIUKLDBGHUFTLCH-HNNXBMFYSA-N
MW317.39 g/mol
LogP3.71
Rot. Bonds2

About tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 163661065) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID163661065
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nametert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C=CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-12-6-5-7-15(19)13-8-10-14(11-9-13)16(20)22-4/h5,7-11,15H,6,12H2,1-4H3/t15-/m0/s1
InChIKeyIUKLDBGHUFTLCH-HNNXBMFYSA-N
XLogP3.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate
CID 177300820
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
CID 138971510
tert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154635745
tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 166158744
tert-butyl 6-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 14868063
tert-butyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162761492
tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 171840510
tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate
CID 162412373
tert-butyl (2R)-2-[(4-methoxycarbonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 98990393
tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178046957

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 163661065) is tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)c1ccc([C@@H]2C=CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is IUKLDBGHUFTLCH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-12-6-5-7-15(19)13-8-10-14(11-9-13)16(20)22-4/h5,7-11,15H,6,12H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 163661065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).