tert-butyl (3aS,6aR)-5-[(2S,5R)-2-methoxycarbonyl-5-methylpyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C19H32N2O4 — CID 176904750

IUPACtert-butyl (3aS,6aR)-5-[(2S,5R)-2-methoxycarbonyl-5-methylpyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C)N1C1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C19H32N2O4/c1-12-6-7-16(17(22)24-5)21(12)15-8-13-10-20(11-14(13)9-15)18(23)25-19(2,3)4/h12-16H,6-11H2,1-5H3/t12-,13-,14+,15?,16+/m1/s1
InChIKeyQKIQSYFMPDRGRD-JDOFQRQTSA-N
MW352.48 g/mol
LogP2.66
Rot. Bonds2

About tert-butyl (3aS,6aR)-5-[(2S,5R)-2-methoxycarbonyl-5-methylpyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aS,6aR)-5-[(2S,5R)-2-methoxycarbonyl-5-methylpyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 176904750) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-5-[(2S,5R)-2-methoxycarbonyl-5-methylpyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-5-[(2S,5R)-2-methoxycarbonyl-5-methylpyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID176904750
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Nametert-butyl (3aS,6aR)-5-[(2S,5R)-2-methoxycarbonyl-5-methylpyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C)N1C1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C19H32N2O4/c1-12-6-7-16(17(22)24-5)21(12)15-8-13-10-20(11-14(13)9-15)18(23)25-19(2,3)4/h12-16H,6-11H2,1-5H3/t12-,13-,14+,15?,16+/m1/s1
InChIKeyQKIQSYFMPDRGRD-JDOFQRQTSA-N
XLogP2.66
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aS,6aR)-5-[(2S,5R)-2-methoxycarbonyl-5-methylpyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 143874394
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl (3aR,6aS)-5-acetamido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 58147613
1-O-tert-butyl 3-O-methyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 68646619
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 83487964

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-5-[(2S,5R)-2-methoxycarbonyl-5-methylpyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-5-[(2S,5R)-2-methoxycarbonyl-5-methylpyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 176904750) is tert-butyl (3aS,6aR)-5-[(2S,5R)-2-methoxycarbonyl-5-methylpyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-5-[(2S,5R)-2-methoxycarbonyl-5-methylpyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-5-[(2S,5R)-2-methoxycarbonyl-5-methylpyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is COC(=O)[C@@H]1CC[C@@H](C)N1C1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1.
What is the InChIKey of tert-butyl (3aS,6aR)-5-[(2S,5R)-2-methoxycarbonyl-5-methylpyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is QKIQSYFMPDRGRD-JDOFQRQTSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-12-6-7-16(17(22)24-5)21(12)15-8-13-10-20(11-14(13)9-15)18(23)25-19(2,3)4/h12-16H,6-11H2,1-5H3/t12-,13-,14+,15?,16+/m1/s1.
What are the key properties of tert-butyl (3aS,6aR)-5-[(2S,5R)-2-methoxycarbonyl-5-methylpyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aS,6aR)-5-[(2S,5R)-2-methoxycarbonyl-5-methylpyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 352.48 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-5-[(2S,5R)-2-methoxycarbonyl-5-methylpyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 176904750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).