tert-butyl 9-chloro-1-(2-cyclopent-2-en-1-ylacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

C21H27ClN2O3 — CID 90006320

IUPACtert-butyl 9-chloro-1-(2-cyclopent-2-en-1-ylacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CC2C=CCC2)c2c(Cl)cccc2C1
InChIInChI=1S/C21H27ClN2O3/c1-21(2,3)27-20(26)23-11-12-24(18(25)13-15-7-4-5-8-15)19-16(14-23)9-6-10-17(19)22/h4,6-7,9-10,15H,5,8,11-14H2,1-3H3
InChIKeyAEHQGLMPJUDTRH-UHFFFAOYSA-N
MW390.91 g/mol
LogP4.78
Rot. Bonds2

About tert-butyl 9-chloro-1-(2-cyclopent-2-en-1-ylacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

tert-butyl 9-chloro-1-(2-cyclopent-2-en-1-ylacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (PubChem CID 90006320) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is tert-butyl 9-chloro-1-(2-cyclopent-2-en-1-ylacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-chloro-1-(2-cyclopent-2-en-1-ylacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
PubChem CID90006320
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Nametert-butyl 9-chloro-1-(2-cyclopent-2-en-1-ylacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CC2C=CCC2)c2c(Cl)cccc2C1
InChIInChI=1S/C21H27ClN2O3/c1-21(2,3)27-20(26)23-11-12-24(18(25)13-15-7-4-5-8-15)19-16(14-23)9-6-10-17(19)22/h4,6-7,9-10,15H,5,8,11-14H2,1-3H3
InChIKeyAEHQGLMPJUDTRH-UHFFFAOYSA-N
XLogP4.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-chloro-1-(2-cyclopent-2-en-1-ylacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl 9-chloro-1-(2-cyclopent-2-en-1-ylacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (CID 90006320) is tert-butyl 9-chloro-1-(2-cyclopent-2-en-1-ylacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 9-chloro-1-(2-cyclopent-2-en-1-ylacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 9-chloro-1-(2-cyclopent-2-en-1-ylacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CC2C=CCC2)c2c(Cl)cccc2C1.
What is the InChIKey of tert-butyl 9-chloro-1-(2-cyclopent-2-en-1-ylacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The InChIKey is AEHQGLMPJUDTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-21(2,3)27-20(26)23-11-12-24(18(25)13-15-7-4-5-8-15)19-16(14-23)9-6-10-17(19)22/h4,6-7,9-10,15H,5,8,11-14H2,1-3H3.
What are the key properties of tert-butyl 9-chloro-1-(2-cyclopent-2-en-1-ylacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
tert-butyl 9-chloro-1-(2-cyclopent-2-en-1-ylacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 390.91 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-chloro-1-(2-cyclopent-2-en-1-ylacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 90006320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).