tert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate

C13H21NO3 — CID 155892275

IUPACtert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CCC(=O)[C@@H]2C1
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-7-6-9-4-5-11(15)10(9)8-14/h9-10H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyPBVSLRZFMAPLDV-VHSXEESVSA-N
MW239.31 g/mol
LogP2.22
Rot. Bonds

About tert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate

tert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate (PubChem CID 155892275) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
PubChem CID155892275
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CCC(=O)[C@@H]2C1
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-7-6-9-4-5-11(15)10(9)8-14/h9-10H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyPBVSLRZFMAPLDV-VHSXEESVSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate
CID 97291563
tert-butyl (3R)-3-cyclopentyl-4-oxopiperidine-1-carboxylate
CID 124601624
tert-butyl (4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydro-2,7-naphthyridine-2-carboxylate
CID 156559281
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 129407483
tert-butyl 2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 83824814
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl (3aS)-1-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridine-5-carboxylate
CID 59066110
tert-butyl 1-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridine-5-carboxylate
CID 72505578
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (4aS,6S,7R,8aR)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 86338160

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate (CID 155892275) is tert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CCC(=O)[C@@H]2C1.
What is the InChIKey of tert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate?
The InChIKey is PBVSLRZFMAPLDV-VHSXEESVSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-7-6-9-4-5-11(15)10(9)8-14/h9-10H,4-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate?
tert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate is sourced from PubChem (CID 155892275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).