1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C25H37N3O3 — CID 108546247

IUPAC1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)cc1
InChIInChI=1S/C25H37N3O3/c1-24(2,3)20-10-8-18(9-11-20)22(30)26-12-7-13-27(15-14-26)23(31)19-16-21(29)28(17-19)25(4,5)6/h8-11,19H,7,12-17H2,1-6H3
InChIKeyAUKFOIPOPFVXKW-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.31
Rot. Bonds2

About 1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 108546247) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID108546247
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)cc1
InChIInChI=1S/C25H37N3O3/c1-24(2,3)20-10-8-18(9-11-20)22(30)26-12-7-13-27(15-14-26)23(31)19-16-21(29)28(17-19)25(4,5)6/h8-11,19H,7,12-17H2,1-6H3
InChIKeyAUKFOIPOPFVXKW-UHFFFAOYSA-N
XLogP3.31
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535476
N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108546244
4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one
CID 108534461
5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816188
1-tert-butyl-4-[4-(2-ethylbutanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546262
(4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 97132856
1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546277
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
1-tert-butyl-4-(4-propanoylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 108535451
4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108545044
1-tert-butyl-4-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 17119108
(4R)-1-tert-butyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 8549380

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 108546247) is 1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is CC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)cc1.
What is the InChIKey of 1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is AUKFOIPOPFVXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-24(2,3)20-10-8-18(9-11-20)22(30)26-12-7-13-27(15-14-26)23(31)19-16-21(29)28(17-19)25(4,5)6/h8-11,19H,7,12-17H2,1-6H3.
What are the key properties of 1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 427.59 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 108546247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).