2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride

C15H27ClN2O4 — CID 155858288

IUPAC2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1[C@H]2CC[C@@H](N)[C@H]2CN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C15H26N2O4.ClH/c1-5-20-13(18)12-9-6-7-11(16)10(9)8-17(12)14(19)21-15(2,3)4;/h9-12H,5-8,16H2,1-4H3;1H/t9-,10-,11+,12-;/m0./s1
InChIKeyUNROLVOOITWQQN-YRIDTGAASA-N
MW334.84 g/mol
LogP1.94
Rot. Bonds2

About 2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride

2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride (PubChem CID 155858288) has the molecular formula C15H27ClN2O4 and a molecular weight of 334.84 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride
PubChem CID155858288
Molecular FormulaC15H27ClN2O4
Molecular Weight334.84 g/mol
Exact Mass334.17
IUPAC Name2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1[C@H]2CC[C@@H](N)[C@H]2CN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C15H26N2O4.ClH/c1-5-20-13(18)12-9-6-7-11(16)10(9)8-17(12)14(19)21-15(2,3)4;/h9-12H,5-8,16H2,1-4H3;1H/t9-,10-,11+,12-;/m0./s1
InChIKeyUNROLVOOITWQQN-YRIDTGAASA-N
XLogP1.94
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride with MolForge

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Related Compounds

2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 168976164
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-cyclopropylpyrrolidine-1,2-dicarboxylate
CID 11748041
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate
CID 163323409
1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxypiperidine-1,2-dicarboxylate
CID 11184884
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
5-O-tert-butyl 4-O-ethyl 5-azaspiro[2.4]heptane-4,5-dicarboxylate
CID 118332036
2-O-tert-butyl 1-O-ethyl (1R,4aR,6E,8aR)-6-(methoxymethylidene)-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-1,2-dicarboxylate
CID 10594230
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
CID 83855010
1-O,4-O-ditert-butyl 2-O-ethyl (2R,3R)-3-formylpiperazine-1,2,4-tricarboxylate
CID 156904031
(2S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166842542
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride (CID 155858288) is 2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride is CCOC(=O)[C@@H]1[C@H]2CC[C@@H](N)[C@H]2CN1C(=O)OC(C)(C)C.Cl.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride?
The InChIKey is UNROLVOOITWQQN-YRIDTGAASA-N. The full InChI is InChI=1S/C15H26N2O4.ClH/c1-5-20-13(18)12-9-6-7-11(16)10(9)8-17(12)14(19)21-15(2,3)4;/h9-12H,5-8,16H2,1-4H3;1H/t9-,10-,11+,12-;/m0./s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride?
2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride has a molecular weight of 334.84 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 155858288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).