2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate

C20H29N3O4 — CID 70314406

IUPAC2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1N(C(=O)OCc2ccccc2)C[C@]2(N)CCC[C@]12N
InChIInChI=1S/C20H29N3O4/c1-18(2,3)27-16(24)15-20(22)11-7-10-19(20,21)13-23(15)17(25)26-12-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13,21-22H2,1-3H3/t15-,19-,20+/m1/s1
InChIKeySNKGZFYWZZBPMZ-YSGRDPCXSA-N
MW375.47 g/mol
LogP1.93
Rot. Bonds3

About 2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate

2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate (PubChem CID 70314406) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
PubChem CID70314406
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1N(C(=O)OCc2ccccc2)C[C@]2(N)CCC[C@]12N
InChIInChI=1S/C20H29N3O4/c1-18(2,3)27-16(24)15-20(22)11-7-10-19(20,21)13-23(15)17(25)26-12-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13,21-22H2,1-3H3/t15-,19-,20+/m1/s1
InChIKeySNKGZFYWZZBPMZ-YSGRDPCXSA-N
XLogP1.93
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate with MolForge

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Related Compounds

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2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate (CID 70314406) is 2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate is CC(C)(C)OC(=O)[C@H]1N(C(=O)OCc2ccccc2)C[C@]2(N)CCC[C@]12N.
What is the InChIKey of 2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The InChIKey is SNKGZFYWZZBPMZ-YSGRDPCXSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-18(2,3)27-16(24)15-20(22)11-7-10-19(20,21)13-23(15)17(25)26-12-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13,21-22H2,1-3H3/t15-,19-,20+/m1/s1.
What are the key properties of 2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate has a molecular weight of 375.47 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 70314406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).