tert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate

C21H29NO4 — CID 132536492

IUPACtert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate
SMILESCN1C(=O)CC[C@@]2(C(=O)OC(C)(C)C)CC[C@@H](Cc3ccccc3)[C@@]12O
InChIInChI=1S/C21H29NO4/c1-19(2,3)26-18(24)20-12-10-16(14-15-8-6-5-7-9-15)21(20,25)22(4)17(23)11-13-20/h5-9,16,25H,10-14H2,1-4H3/t16-,20+,21-/m0/s1
InChIKeyNLUPIJFQQJQRDH-DQLDELGASA-N
MW359.47 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate

tert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate (PubChem CID 132536492) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate
PubChem CID132536492
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nametert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate
SMILESCN1C(=O)CC[C@@]2(C(=O)OC(C)(C)C)CC[C@@H](Cc3ccccc3)[C@@]12O
InChIInChI=1S/C21H29NO4/c1-19(2,3)26-18(24)20-12-10-16(14-15-8-6-5-7-9-15)21(20,25)22(4)17(23)11-13-20/h5-9,16,25H,10-14H2,1-4H3/t16-,20+,21-/m0/s1
InChIKeyNLUPIJFQQJQRDH-DQLDELGASA-N
XLogP2.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4aR,7R,7aR)-7a-hydroxy-1-methyl-2-oxo-7-[(2,4,6-trimethylphenyl)methyl]-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate
CID 132536489
trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 129418493
tert-butyl 3-benzyl-1-methyl-2-oxopyrrolidine-3-carboxylate
CID 142723655
tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate
CID 10957685
tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane
CID 156749563
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl 2-benzylsulfanyl-1,4-dimethyl-3,6-dioxopiperazine-2-carboxylate
CID 46184742
cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate
CID 101472118
benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate
CID 165367597
tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 101479674
tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate
CID 15907320
cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate
CID 129418563

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate?
The IUPAC name of tert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate (CID 132536492) is tert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate.
What is the SMILES notation for tert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate?
The canonical SMILES for tert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate is CN1C(=O)CC[C@@]2(C(=O)OC(C)(C)C)CC[C@@H](Cc3ccccc3)[C@@]12O.
What is the InChIKey of tert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is NLUPIJFQQJQRDH-DQLDELGASA-N. The full InChI is InChI=1S/C21H29NO4/c1-19(2,3)26-18(24)20-12-10-16(14-15-8-6-5-7-9-15)21(20,25)22(4)17(23)11-13-20/h5-9,16,25H,10-14H2,1-4H3/t16-,20+,21-/m0/s1.
What are the key properties of tert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate?
tert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,7S,7aS)-7-benzyl-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 132536492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).