tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C15H25NO4 — CID 134859693

IUPACtert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC[C@H](OC(C)=O)[C@@H]1CC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-6-13(19-11(2)17)12-9-7-8-10-16(12)14(18)20-15(3,4)5/h7-8,12-13H,6,9-10H2,1-5H3/t12-,13-/m0/s1
InChIKeyINRYWIHBXLETAG-STQMWFEESA-N
MW283.37 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 134859693) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID134859693
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nametert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC[C@H](OC(C)=O)[C@@H]1CC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-6-13(19-11(2)17)12-9-7-8-10-16(12)14(18)20-15(3,4)5/h7-8,12-13H,6,9-10H2,1-5H3/t12-,13-/m0/s1
InChIKeyINRYWIHBXLETAG-STQMWFEESA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.89
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

1-Tert-butyl 2-methyl 2,3-dihydropyridine-1,2(6H)-dicarboxylate
CID 10999160
1-(tert-Butyl) 2-ethyl (S)-4-methyl-3,6-dihydropyridine-1,2(2H)-dicarboxylate
CID 54234952
[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hept-6-en-3-yl] acetate
CID 25137291
tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 45101556
1-O-tert-butyl 2-O-ethyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 135067324
9-Azabicyclo[3.3.1]non-2-ene-9-carboxylic acid, 6-(acetyloxy)-, ethyl ester, endo-
CID 592333
1-(tert-Butyl) 2-methyl (S)-3,6-dihydropyridine-1,2(2H)-dicarboxylate
CID 11736616
1-O-tert-butyl 2-O-methyl (2R)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 11746775
N-(2-methoxy-ethyl)-N-(cyclohex-3-enyl)-carbamic acid tert-butyl ester
CID 66707757
[2-[(2-Methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate
CID 69158157
Ethyl 2-[hept-6-en-3-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 139360066
ditert-butyl 3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 141286799

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 134859693) is tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC[C@H](OC(C)=O)[C@@H]1CC=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is INRYWIHBXLETAG-STQMWFEESA-N. The full InChI is InChI=1S/C15H25NO4/c1-6-13(19-11(2)17)12-9-7-8-10-16(12)14(18)20-15(3,4)5/h7-8,12-13H,6,9-10H2,1-5H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 134859693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).