1-O-tert-butyl 3-O-ethyl 4-[4-[2-chloro-4-(1-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyrrolidine-1,3-dicarboxylate

C33H42ClN3O4 — CID 155697073

IUPAC1-O-tert-butyl 3-O-ethyl 4-[4-[2-chloro-4-(1-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1Nc1ccc(Nc2ccc(C34CC5CC(C3)C(C5)C4)cc2Cl)cc1
InChIInChI=1S/C33H42ClN3O4/c1-5-40-30(38)26-18-37(31(39)41-32(2,3)4)19-29(26)36-25-9-7-24(8-10-25)35-28-11-6-23(14-27(28)34)33-15-20-12-21(16-33)22(13-20)17-33/h6-11,14,20-22,26,29,35-36H,5,12-13,15-19H2,1-4H3
InChIKeyRMCFFHJVFPMTRN-UHFFFAOYSA-N
MW580.17 g/mol
LogP7.37
Rot. Bonds7

About 1-O-tert-butyl 3-O-ethyl 4-[4-[2-chloro-4-(1-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 4-[4-[2-chloro-4-(1-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyrrolidine-1,3-dicarboxylate (PubChem CID 155697073) has the molecular formula C33H42ClN3O4 and a molecular weight of 580.17 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 4-[4-[2-chloro-4-(1-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 4-[4-[2-chloro-4-(1-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyrrolidine-1,3-dicarboxylate
PubChem CID155697073
Molecular FormulaC33H42ClN3O4
Molecular Weight580.17 g/mol
Exact Mass579.29
IUPAC Name1-O-tert-butyl 3-O-ethyl 4-[4-[2-chloro-4-(1-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1Nc1ccc(Nc2ccc(C34CC5CC(C3)C(C5)C4)cc2Cl)cc1
InChIInChI=1S/C33H42ClN3O4/c1-5-40-30(38)26-18-37(31(39)41-32(2,3)4)19-29(26)36-25-9-7-24(8-10-25)35-28-11-6-23(14-27(28)34)33-15-20-12-21(16-33)22(13-20)17-33/h6-11,14,20-22,26,29,35-36H,5,12-13,15-19H2,1-4H3
InChIKeyRMCFFHJVFPMTRN-UHFFFAOYSA-N
XLogP7.37
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.17
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(1-Adamantyl)-2-chloroanilino]anilino]pyrrolidine-3-carboxylic acid
CID 155134452
4-[4-[2-Chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]pyrrolidine-3-carboxylic acid
CID 155697101

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-[4-[2-chloro-4-(1-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-[4-[2-chloro-4-(1-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyrrolidine-1,3-dicarboxylate (CID 155697073) is 1-O-tert-butyl 3-O-ethyl 4-[4-[2-chloro-4-(1-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 4-[4-[2-chloro-4-(1-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 4-[4-[2-chloro-4-(1-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyrrolidine-1,3-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1Nc1ccc(Nc2ccc(C34CC5CC(C3)C(C5)C4)cc2Cl)cc1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 4-[4-[2-chloro-4-(1-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyrrolidine-1,3-dicarboxylate?
The InChIKey is RMCFFHJVFPMTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN3O4/c1-5-40-30(38)26-18-37(31(39)41-32(2,3)4)19-29(26)36-25-9-7-24(8-10-25)35-28-11-6-23(14-27(28)34)33-15-20-12-21(16-33)22(13-20)17-33/h6-11,14,20-22,26,29,35-36H,5,12-13,15-19H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 4-[4-[2-chloro-4-(1-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 4-[4-[2-chloro-4-(1-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyrrolidine-1,3-dicarboxylate has a molecular weight of 580.17 g/mol, XLogP of 7.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 4-[4-[2-chloro-4-(1-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 155697073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).