tert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C20H27N3O6 — CID 123461260

IUPACtert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(CNC(=O)Oc3ccc([N+](=O)[O-])cc3)C[C@H]2C1
InChIInChI=1S/C20H27N3O6/c1-20(2,3)29-19(25)22-11-14-8-13(9-15(14)12-22)10-21-18(24)28-17-6-4-16(5-7-17)23(26)27/h4-7,13-15H,8-12H2,1-3H3,(H,21,24)/t13?,14-,15+
InChIKeyLUTBVFVUSGLFCD-GOOCMWNKSA-N
MW405.45 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 123461260) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID123461260
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Nametert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(CNC(=O)Oc3ccc([N+](=O)[O-])cc3)C[C@H]2C1
InChIInChI=1S/C20H27N3O6/c1-20(2,3)29-19(25)22-11-14-8-13(9-15(14)12-22)10-21-18(24)28-17-6-4-16(5-7-17)23(26)27/h4-7,13-15H,8-12H2,1-3H3,(H,21,24)/t13?,14-,15+
InChIKeyLUTBVFVUSGLFCD-GOOCMWNKSA-N
XLogP3.58
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 123461260) is tert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC(CNC(=O)Oc3ccc([N+](=O)[O-])cc3)C[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is LUTBVFVUSGLFCD-GOOCMWNKSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-20(2,3)29-19(25)22-11-14-8-13(9-15(14)12-22)10-21-18(24)28-17-6-4-16(5-7-17)23(26)27/h4-7,13-15H,8-12H2,1-3H3,(H,21,24)/t13?,14-,15+.
What are the key properties of tert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 123461260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).