tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate

C20H29NO3 — CID 58739361

IUPACtert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2C(OCc3ccccc3)CCC21
InChIInChI=1S/C20H29NO3/c1-20(2,3)24-19(22)21-13-7-10-16-17(21)11-12-18(16)23-14-15-8-5-4-6-9-15/h4-6,8-9,16-18H,7,10-14H2,1-3H3
InChIKeyQBARAIZVKDHHMX-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.38
Rot. Bonds3

About tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate

tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate (PubChem CID 58739361) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate
PubChem CID58739361
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Nametert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2C(OCc3ccccc3)CCC21
InChIInChI=1S/C20H29NO3/c1-20(2,3)24-19(22)21-13-7-10-16-17(21)11-12-18(16)23-14-15-8-5-4-6-9-15/h4-6,8-9,16-18H,7,10-14H2,1-3H3
InChIKeyQBARAIZVKDHHMX-UHFFFAOYSA-N
XLogP4.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate with MolForge

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Related Compounds

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 21290216
tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate
CID 19379336
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
tert-butyl 2-(1-formylpiperidin-4-yl)pyrrolidine-1-carboxylate;methoxymethylbenzene
CID 144898884
benzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate
CID 139047533
tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 10787286
tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate
CID 86621938
tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 87793968
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate (CID 58739361) is tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC2C(OCc3ccccc3)CCC21.
What is the InChIKey of tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate?
The InChIKey is QBARAIZVKDHHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-20(2,3)24-19(22)21-13-7-10-16-17(21)11-12-18(16)23-14-15-8-5-4-6-9-15/h4-6,8-9,16-18H,7,10-14H2,1-3H3.
What are the key properties of tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate?
tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate is sourced from PubChem (CID 58739361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).