tetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate

C31H39NO8 — CID 101030468

IUPACtetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate
SMILESCCOC(=O)C1Cc2c3c(n(Cc4ccccc4)c2CC1C(=O)OCC)CC(C(=O)OCC)C(C(=O)OCC)C3
InChIInChI=1S/C31H39NO8/c1-5-37-28(33)22-14-20-21-15-23(29(34)38-6-2)25(31(36)40-8-4)17-27(21)32(18-19-12-10-9-11-13-19)26(20)16-24(22)30(35)39-7-3/h9-13,22-25H,5-8,14-18H2,1-4H3
InChIKeyDODOCUVMBOZKMV-UHFFFAOYSA-N
MW553.65 g/mol
LogP3.45
Rot. Bonds10

About tetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate

tetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate (PubChem CID 101030468) has the molecular formula C31H39NO8 and a molecular weight of 553.65 g/mol. Its IUPAC name is tetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate
PubChem CID101030468
Molecular FormulaC31H39NO8
Molecular Weight553.65 g/mol
Exact Mass553.27
IUPAC Nametetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate
SMILESCCOC(=O)C1Cc2c3c(n(Cc4ccccc4)c2CC1C(=O)OCC)CC(C(=O)OCC)C(C(=O)OCC)C3
InChIInChI=1S/C31H39NO8/c1-5-37-28(33)22-14-20-21-15-23(29(34)38-6-2)25(31(36)40-8-4)17-27(21)32(18-19-12-10-9-11-13-19)26(20)16-24(22)30(35)39-7-3/h9-13,22-25H,5-8,14-18H2,1-4H3
InChIKeyDODOCUVMBOZKMV-UHFFFAOYSA-N
XLogP3.45
TPSA110.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.65
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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CID 155095649
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
ethyl 1-benzyl-2-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 102275849
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338

Frequently Asked Questions

What is the IUPAC name of tetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate?
The IUPAC name of tetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate (CID 101030468) is tetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate.
What is the SMILES notation for tetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate?
The canonical SMILES for tetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate is CCOC(=O)C1Cc2c3c(n(Cc4ccccc4)c2CC1C(=O)OCC)CC(C(=O)OCC)C(C(=O)OCC)C3.
What is the InChIKey of tetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate?
The InChIKey is DODOCUVMBOZKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO8/c1-5-37-28(33)22-14-20-21-15-23(29(34)38-6-2)25(31(36)40-8-4)17-27(21)32(18-19-12-10-9-11-13-19)26(20)16-24(22)30(35)39-7-3/h9-13,22-25H,5-8,14-18H2,1-4H3.
What are the key properties of tetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate?
tetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate has a molecular weight of 553.65 g/mol, XLogP of 3.45, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate is sourced from PubChem (CID 101030468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).