tert-butyl (3aS,6aS)-2-(17-chloro-20-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

C32H34ClNO3 — CID 159260142

IUPACtert-butyl (3aS,6aS)-2-(17-chloro-20-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C2=CC3=C(C2)c2cc4c(cc2CC3)-c2ccc(Cl)cc2OC4)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C32H34ClNO3/c1-32(2,3)37-31(35)34-28-6-4-5-20(28)15-29(34)21-11-18-7-8-19-12-27-22(14-26(19)25(18)13-21)17-36-30-16-23(33)9-10-24(27)30/h9-12,14,16,20,28-29H,4-8,13,15,17H2,1-3H3/t20-,28-,29?/m0/s1
InChIKeyMJXCQWPTEZAJBJ-GMRHYOKPSA-N
MW516.08 g/mol
LogP8.11
Rot. Bonds1

About tert-butyl (3aS,6aS)-2-(17-chloro-20-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

tert-butyl (3aS,6aS)-2-(17-chloro-20-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (PubChem CID 159260142) has the molecular formula C32H34ClNO3 and a molecular weight of 516.08 g/mol. Its IUPAC name is tert-butyl (3aS,6aS)-2-(17-chloro-20-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aS)-2-(17-chloro-20-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
PubChem CID159260142
Molecular FormulaC32H34ClNO3
Molecular Weight516.08 g/mol
Exact Mass515.22
IUPAC Nametert-butyl (3aS,6aS)-2-(17-chloro-20-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C2=CC3=C(C2)c2cc4c(cc2CC3)-c2ccc(Cl)cc2OC4)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C32H34ClNO3/c1-32(2,3)37-31(35)34-28-6-4-5-20(28)15-29(34)21-11-18-7-8-19-12-27-22(14-26(19)25(18)13-21)17-36-30-16-23(33)9-10-24(27)30/h9-12,14,16,20,28-29H,4-8,13,15,17H2,1-3H3/t20-,28-,29?/m0/s1
InChIKeyMJXCQWPTEZAJBJ-GMRHYOKPSA-N
XLogP8.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.08
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aS,6aS)-2-(17-chloro-20-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aS)-2-(17-chloro-20-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (3aS,6aS)-2-(17-chloro-20-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (CID 159260142) is tert-butyl (3aS,6aS)-2-(17-chloro-20-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aS)-2-(17-chloro-20-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aS)-2-(17-chloro-20-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(C2=CC3=C(C2)c2cc4c(cc2CC3)-c2ccc(Cl)cc2OC4)C[C@@H]2CCC[C@@H]21.
What is the InChIKey of tert-butyl (3aS,6aS)-2-(17-chloro-20-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The InChIKey is MJXCQWPTEZAJBJ-GMRHYOKPSA-N. The full InChI is InChI=1S/C32H34ClNO3/c1-32(2,3)37-31(35)34-28-6-4-5-20(28)15-29(34)21-11-18-7-8-19-12-27-22(14-26(19)25(18)13-21)17-36-30-16-23(33)9-10-24(27)30/h9-12,14,16,20,28-29H,4-8,13,15,17H2,1-3H3/t20-,28-,29?/m0/s1.
What are the key properties of tert-butyl (3aS,6aS)-2-(17-chloro-20-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
tert-butyl (3aS,6aS)-2-(17-chloro-20-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 516.08 g/mol, XLogP of 8.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aS)-2-(17-chloro-20-oxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 159260142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).