tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate

C24H31N3O5 — CID 175731195

IUPACtert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate
SMILESC=CC[C@]1(CCC#N)CN(C(=O)OC(C)(C)C)CCN(C(=O)c2ccc(OC)cc2)C1=O
InChIInChI=1S/C24H31N3O5/c1-6-12-24(13-7-14-25)17-26(22(30)32-23(2,3)4)15-16-27(21(24)29)20(28)18-8-10-19(31-5)11-9-18/h6,8-11H,1,7,12-13,15-17H2,2-5H3/t24-/m0/s1
InChIKeyYGEMDLREYFGHDA-DEOSSOPVSA-N
MW441.53 g/mol
LogP3.78
Rot. Bonds6

About tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate

tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate (PubChem CID 175731195) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate
PubChem CID175731195
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Nametert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate
SMILESC=CC[C@]1(CCC#N)CN(C(=O)OC(C)(C)C)CCN(C(=O)c2ccc(OC)cc2)C1=O
InChIInChI=1S/C24H31N3O5/c1-6-12-24(13-7-14-25)17-26(22(30)32-23(2,3)4)15-16-27(21(24)29)20(28)18-8-10-19(31-5)11-9-18/h6,8-11H,1,7,12-13,15-17H2,2-5H3/t24-/m0/s1
InChIKeyYGEMDLREYFGHDA-DEOSSOPVSA-N
XLogP3.78
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate (CID 175731195) is tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate is C=CC[C@]1(CCC#N)CN(C(=O)OC(C)(C)C)CCN(C(=O)c2ccc(OC)cc2)C1=O.
What is the InChIKey of tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate?
The InChIKey is YGEMDLREYFGHDA-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-6-12-24(13-7-14-25)17-26(22(30)32-23(2,3)4)15-16-27(21(24)29)20(28)18-8-10-19(31-5)11-9-18/h6,8-11H,1,7,12-13,15-17H2,2-5H3/t24-/m0/s1.
What are the key properties of tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate?
tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 175731195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).