tert-butyl (4aR,7R,7aR)-7-(1,3-benzodioxol-5-ylmethyl)-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate

C22H29NO6 — CID 134844345

IUPACtert-butyl (4aR,7R,7aR)-7-(1,3-benzodioxol-5-ylmethyl)-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](Cc3ccc4c(c3)OCO4)[C@]12O
InChIInChI=1S/C22H29NO6/c1-20(2,3)29-19(25)21-9-7-15(22(21,26)23(4)18(24)8-10-21)11-14-5-6-16-17(12-14)28-13-27-16/h5-6,12,15,26H,7-11,13H2,1-4H3/t15-,21+,22-/m1/s1
InChIKeyQAEJJKVAKSPTHE-KBJGYGKASA-N
MW403.48 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl (4aR,7R,7aR)-7-(1,3-benzodioxol-5-ylmethyl)-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate

tert-butyl (4aR,7R,7aR)-7-(1,3-benzodioxol-5-ylmethyl)-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate (PubChem CID 134844345) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl (4aR,7R,7aR)-7-(1,3-benzodioxol-5-ylmethyl)-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,7R,7aR)-7-(1,3-benzodioxol-5-ylmethyl)-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate
PubChem CID134844345
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Nametert-butyl (4aR,7R,7aR)-7-(1,3-benzodioxol-5-ylmethyl)-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](Cc3ccc4c(c3)OCO4)[C@]12O
InChIInChI=1S/C22H29NO6/c1-20(2,3)29-19(25)21-9-7-15(22(21,26)23(4)18(24)8-10-21)11-14-5-6-16-17(12-14)28-13-27-16/h5-6,12,15,26H,7-11,13H2,1-4H3/t15-,21+,22-/m1/s1
InChIKeyQAEJJKVAKSPTHE-KBJGYGKASA-N
XLogP2.64
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 166440666
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
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tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate
CID 31339965
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione
CID 6558130
1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955505
5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 584644
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,2-dimethylpropanamide
CID 42724635
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate
CID 69230263
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4a-hydroxy-3,4,5,6-tetrahydrocyclopenta[b]pyridin-2-one
CID 590753
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate
CID 46899438
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,7R,7aR)-7-(1,3-benzodioxol-5-ylmethyl)-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate?
The IUPAC name of tert-butyl (4aR,7R,7aR)-7-(1,3-benzodioxol-5-ylmethyl)-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate (CID 134844345) is tert-butyl (4aR,7R,7aR)-7-(1,3-benzodioxol-5-ylmethyl)-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 (4aR,7R,7aR)-7-(1,3-benzodioxol-5-ylmethyl)-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate?
The canonical SMILES for tert-butyl (4aR,7R,7aR)-7-(1,3-benzodioxol-5-ylmethyl)-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](Cc3ccc4c(c3)OCO4)[C@]12O.
What is the InChIKey of tert-butyl (4aR,7R,7aR)-7-(1,3-benzodioxol-5-ylmethyl)-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is QAEJJKVAKSPTHE-KBJGYGKASA-N. The full InChI is InChI=1S/C22H29NO6/c1-20(2,3)29-19(25)21-9-7-15(22(21,26)23(4)18(24)8-10-21)11-14-5-6-16-17(12-14)28-13-27-16/h5-6,12,15,26H,7-11,13H2,1-4H3/t15-,21+,22-/m1/s1.
What are the key properties of tert-butyl (4aR,7R,7aR)-7-(1,3-benzodioxol-5-ylmethyl)-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate?
tert-butyl (4aR,7R,7aR)-7-(1,3-benzodioxol-5-ylmethyl)-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,7R,7aR)-7-(1,3-benzodioxol-5-ylmethyl)-7a-hydroxy-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 134844345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).