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

C24H35NO4 — CID 132536489

IUPACtert-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
SMILESCc1cc(C)c(C[C@H]2CC[C@@]3(C(=O)OC(C)(C)C)CCC(=O)N(C)[C@@]23O)c(C)c1
InChIInChI=1S/C24H35NO4/c1-15-12-16(2)19(17(3)13-15)14-18-8-10-23(21(27)29-22(4,5)6)11-9-20(26)25(7)24(18,23)28/h12-13,18,28H,8-11,14H2,1-7H3/t18-,23+,24-/m1/s1
InChIKeyYHBMJJBWNIWRJV-PUZWTLIVSA-N
MW401.55 g/mol
LogP3.83
Rot. Bonds3

About 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

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 (PubChem CID 132536489) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID132536489
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Nametert-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
SMILESCc1cc(C)c(C[C@H]2CC[C@@]3(C(=O)OC(C)(C)C)CCC(=O)N(C)[C@@]23O)c(C)c1
InChIInChI=1S/C24H35NO4/c1-15-12-16(2)19(17(3)13-15)14-18-8-10-23(21(27)29-22(4,5)6)11-9-20(26)25(7)24(18,23)28/h12-13,18,28H,8-11,14H2,1-7H3/t18-,23+,24-/m1/s1
InChIKeyYHBMJJBWNIWRJV-PUZWTLIVSA-N
XLogP3.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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CID 132536492
tert-butyl 2-[(4R)-1,6,8-trimethyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate
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tert-butyl N-(4,6-dimethyl-2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate
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ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate
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1-methyl-4-[(2,4,6-trimethylphenyl)methyl]piperidin-4-ol
CID 62550581
carbonic acid;1-(2-methylcyclopentyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 70256242
methyl 1-[(2,4,6-trimethylphenyl)methyl]cyclopropane-1-carboxylate
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ethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate
CID 67668505
tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(C[C@H]2CC[C@@]3(C(=O)OC(C)(C)C)CCC(=O)N(C)[C@@]23O)c(C)c1.
What is the InChIKey of 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?
The InChIKey is YHBMJJBWNIWRJV-PUZWTLIVSA-N. The full InChI is InChI=1S/C24H35NO4/c1-15-12-16(2)19(17(3)13-15)14-18-8-10-23(21(27)29-22(4,5)6)11-9-20(26)25(7)24(18,23)28/h12-13,18,28H,8-11,14H2,1-7H3/t18-,23+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 401.55 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132536489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).