tert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C18H30N2O3 — CID 119044067

IUPACtert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCC[C@@]2(C(=O)NC2CCCC2)C1
InChIInChI=1S/C18H30N2O3/c1-17(2,3)23-16(22)20-11-13-7-6-10-18(13,12-20)15(21)19-14-8-4-5-9-14/h13-14H,4-12H2,1-3H3,(H,19,21)/t13-,18-/m1/s1
InChIKeyXEIRDBHROWHMIT-FZKQIMNGSA-N
MW322.45 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 119044067) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID119044067
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCC[C@@]2(C(=O)NC2CCCC2)C1
InChIInChI=1S/C18H30N2O3/c1-17(2,3)23-16(22)20-11-13-7-6-10-18(13,12-20)15(21)19-14-8-4-5-9-14/h13-14H,4-12H2,1-3H3,(H,19,21)/t13-,18-/m1/s1
InChIKeyXEIRDBHROWHMIT-FZKQIMNGSA-N
XLogP3.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid
CID 138013780
2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate
CID 165440450
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
CID 97112153
tert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 100658635
tert-butyl (3aS,6aS)-3a-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 100658599
tert-butyl 4-[(1-methylcyclobutanecarbonyl)amino]piperidine-1-carboxylate
CID 126454930
tert-butyl 9,9-difluoro-1-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 71305596
tert-butyl 7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate
CID 18335052
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630
tert-butyl 3-(cyclobutylamino)azetidine-1-carboxylate
CID 53484509
tert-butyl (3R)-3-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 130757419

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 119044067) is tert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CCC[C@@]2(C(=O)NC2CCCC2)C1.
What is the InChIKey of tert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is XEIRDBHROWHMIT-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-17(2,3)23-16(22)20-11-13-7-6-10-18(13,12-20)15(21)19-14-8-4-5-9-14/h13-14H,4-12H2,1-3H3,(H,19,21)/t13-,18-/m1/s1.
What are the key properties of tert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 119044067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).