diethyl (2S,3aS)-1-(4-methylphenyl)-2-propan-2-yl-2,3a-dihydrocyclohepta[b]pyrrole-3,3-dicarboxylate

C25H31NO4 — CID 134947729

IUPACdiethyl (2S,3aS)-1-(4-methylphenyl)-2-propan-2-yl-2,3a-dihydrocyclohepta[b]pyrrole-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H]2C=CC=CC=C2N(c2ccc(C)cc2)[C@H]1C(C)C
InChIInChI=1S/C25H31NO4/c1-6-29-23(27)25(24(28)30-7-2)20-11-9-8-10-12-21(20)26(22(25)17(3)4)19-15-13-18(5)14-16-19/h8-17,20,22H,6-7H2,1-5H3/t20-,22+/m1/s1
InChIKeyPWNAKJVFEQCUQK-IRLDBZIGSA-N
MW409.53 g/mol
LogP4.58
Rot. Bonds6

About diethyl (2S,3aS)-1-(4-methylphenyl)-2-propan-2-yl-2,3a-dihydrocyclohepta[b]pyrrole-3,3-dicarboxylate

diethyl (2S,3aS)-1-(4-methylphenyl)-2-propan-2-yl-2,3a-dihydrocyclohepta[b]pyrrole-3,3-dicarboxylate (PubChem CID 134947729) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is diethyl (2S,3aS)-1-(4-methylphenyl)-2-propan-2-yl-2,3a-dihydrocyclohepta[b]pyrrole-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3aS)-1-(4-methylphenyl)-2-propan-2-yl-2,3a-dihydrocyclohepta[b]pyrrole-3,3-dicarboxylate
PubChem CID134947729
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namediethyl (2S,3aS)-1-(4-methylphenyl)-2-propan-2-yl-2,3a-dihydrocyclohepta[b]pyrrole-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H]2C=CC=CC=C2N(c2ccc(C)cc2)[C@H]1C(C)C
InChIInChI=1S/C25H31NO4/c1-6-29-23(27)25(24(28)30-7-2)20-11-9-8-10-12-21(20)26(22(25)17(3)4)19-15-13-18(5)14-16-19/h8-17,20,22H,6-7H2,1-5H3/t20-,22+/m1/s1
InChIKeyPWNAKJVFEQCUQK-IRLDBZIGSA-N
XLogP4.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3aS)-1-(4-methylphenyl)-2-propan-2-yl-2,3a-dihydrocyclohepta[b]pyrrole-3,3-dicarboxylate?
The IUPAC name of diethyl (2S,3aS)-1-(4-methylphenyl)-2-propan-2-yl-2,3a-dihydrocyclohepta[b]pyrrole-3,3-dicarboxylate (CID 134947729) is diethyl (2S,3aS)-1-(4-methylphenyl)-2-propan-2-yl-2,3a-dihydrocyclohepta[b]pyrrole-3,3-dicarboxylate.
What is the SMILES notation for diethyl (2S,3aS)-1-(4-methylphenyl)-2-propan-2-yl-2,3a-dihydrocyclohepta[b]pyrrole-3,3-dicarboxylate?
The canonical SMILES for diethyl (2S,3aS)-1-(4-methylphenyl)-2-propan-2-yl-2,3a-dihydrocyclohepta[b]pyrrole-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@@H]2C=CC=CC=C2N(c2ccc(C)cc2)[C@H]1C(C)C.
What is the InChIKey of diethyl (2S,3aS)-1-(4-methylphenyl)-2-propan-2-yl-2,3a-dihydrocyclohepta[b]pyrrole-3,3-dicarboxylate?
The InChIKey is PWNAKJVFEQCUQK-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H31NO4/c1-6-29-23(27)25(24(28)30-7-2)20-11-9-8-10-12-21(20)26(22(25)17(3)4)19-15-13-18(5)14-16-19/h8-17,20,22H,6-7H2,1-5H3/t20-,22+/m1/s1.
What are the key properties of diethyl (2S,3aS)-1-(4-methylphenyl)-2-propan-2-yl-2,3a-dihydrocyclohepta[b]pyrrole-3,3-dicarboxylate?
diethyl (2S,3aS)-1-(4-methylphenyl)-2-propan-2-yl-2,3a-dihydrocyclohepta[b]pyrrole-3,3-dicarboxylate has a molecular weight of 409.53 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3aS)-1-(4-methylphenyl)-2-propan-2-yl-2,3a-dihydrocyclohepta[b]pyrrole-3,3-dicarboxylate is sourced from PubChem (CID 134947729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).