benzyl N-[(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H30N2O4 — CID 67490853

IUPACbenzyl N-[(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OCc1ccccc1)N1C[C@@H]2CC3(CC3)C[C@@H]2C1
InChIInChI=1S/C22H30N2O4/c1-21(2,3)28-20(26)24(19(25)27-15-16-7-5-4-6-8-16)23-13-17-11-22(9-10-22)12-18(17)14-23/h4-8,17-18H,9-15H2,1-3H3/t17-,18+
InChIKeyULBXBQLNAFKRLI-HDICACEKSA-N
MW386.49 g/mol
LogP4.60
Rot. Bonds3

About benzyl N-[(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

benzyl N-[(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 67490853) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is benzyl N-[(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID67490853
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Namebenzyl N-[(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OCc1ccccc1)N1C[C@@H]2CC3(CC3)C[C@@H]2C1
InChIInChI=1S/C22H30N2O4/c1-21(2,3)28-20(26)24(19(25)27-15-16-7-5-4-6-8-16)23-13-17-11-22(9-10-22)12-18(17)14-23/h4-8,17-18H,9-15H2,1-3H3/t17-,18+
InChIKeyULBXBQLNAFKRLI-HDICACEKSA-N
XLogP4.60
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of benzyl N-[(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 67490853) is benzyl N-[(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for benzyl N-[(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for benzyl N-[(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OCc1ccccc1)N1C[C@@H]2CC3(CC3)C[C@@H]2C1.
What is the InChIKey of benzyl N-[(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ULBXBQLNAFKRLI-HDICACEKSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-21(2,3)28-20(26)24(19(25)27-15-16-7-5-4-6-8-16)23-13-17-11-22(9-10-22)12-18(17)14-23/h4-8,17-18H,9-15H2,1-3H3/t17-,18+.
What are the key properties of benzyl N-[(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
benzyl N-[(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 386.49 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 67490853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).