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

C21H34N2O6 — CID 100658635

IUPACtert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCCOC(=O)C1(O)CCN(C(=O)[C@@]23CCC[C@@H]2CN(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C21H34N2O6/c1-5-28-17(25)21(27)9-11-22(12-10-21)16(24)20-8-6-7-15(20)13-23(14-20)18(26)29-19(2,3)4/h15,27H,5-14H2,1-4H3/t15-,20-/m1/s1
InChIKeyLQEUDBYRXVUISR-FOIQADDNSA-N
MW410.51 g/mol
LogP1.94
Rot. Bonds3

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

tert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 100658635) has the molecular formula C21H34N2O6 and a molecular weight of 410.51 g/mol. Its IUPAC name is tert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID100658635
Molecular FormulaC21H34N2O6
Molecular Weight410.51 g/mol
Exact Mass410.24
IUPAC Nametert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCCOC(=O)C1(O)CCN(C(=O)[C@@]23CCC[C@@H]2CN(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C21H34N2O6/c1-5-28-17(25)21(27)9-11-22(12-10-21)16(24)20-8-6-7-15(20)13-23(14-20)18(26)29-19(2,3)4/h15,27H,5-14H2,1-4H3/t15-,20-/m1/s1
InChIKeyLQEUDBYRXVUISR-FOIQADDNSA-N
XLogP1.94
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

3-O-tert-butyl 1-O-ethyl (1S,5S)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 95757536
2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate
CID 165440450
3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 129389769
1-O-tert-butyl 3-O-ethyl 3-hydroxypiperidine-1,3-dicarboxylate
CID 117273382
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 7a-O-ethyl (3aR,7aS)-3,3a,4,5,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,7a-dicarboxylate
CID 71305549
5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate
CID 131847344
tert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 119044067
6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate
CID 124556089
tert-butyl (3R)-3-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 130757419
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
CID 97112153
tert-butyl 4-[(1S,3R)-3-ethoxycarbonylcyclohexyl]-4-hydroxypiperidine-1-carboxylate
CID 129387396

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 100658635) is tert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is CCOC(=O)C1(O)CCN(C(=O)[C@@]23CCC[C@@H]2CN(C(=O)OC(C)(C)C)C3)CC1.
What is the InChIKey of tert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is LQEUDBYRXVUISR-FOIQADDNSA-N. The full InChI is InChI=1S/C21H34N2O6/c1-5-28-17(25)21(27)9-11-22(12-10-21)16(24)20-8-6-7-15(20)13-23(14-20)18(26)29-19(2,3)4/h15,27H,5-14H2,1-4H3/t15-,20-/m1/s1.
What are the key properties of tert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 100658635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).