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

C17H29N3O4 — CID 108546277

IUPAC1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCOCC(=O)N1CCCN(C(=O)C2CC(=O)N(C(C)(C)C)C2)CC1
InChIInChI=1S/C17H29N3O4/c1-17(2,3)20-11-13(10-14(20)21)16(23)19-7-5-6-18(8-9-19)15(22)12-24-4/h13H,5-12H2,1-4H3
InChIKeyAPTGHQGXKSIRDB-UHFFFAOYSA-N
MW339.44 g/mol
LogP0.34
Rot. Bonds3

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

1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 108546277) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID108546277
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCOCC(=O)N1CCCN(C(=O)C2CC(=O)N(C(C)(C)C)C2)CC1
InChIInChI=1S/C17H29N3O4/c1-17(2,3)20-11-13(10-14(20)21)16(23)19-7-5-6-18(8-9-19)15(22)12-24-4/h13H,5-12H2,1-4H3
InChIKeyAPTGHQGXKSIRDB-UHFFFAOYSA-N
XLogP0.34
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535462
1-tert-butyl-4-(4-propanoylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 108535451
tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543215
1-tert-butyl-4-[4-(2-ethylbutanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546262
tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 108532932
1-tert-butyl-4-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546241
1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535415
1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546247
4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108546385
(4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 97132856
N-[1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]-2-(2-methoxyethoxy)acetamide
CID 108557732
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxyethanone
CID 60637500

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 108546277) is 1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is COCC(=O)N1CCCN(C(=O)C2CC(=O)N(C(C)(C)C)C2)CC1.
What is the InChIKey of 1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is APTGHQGXKSIRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-17(2,3)20-11-13(10-14(20)21)16(23)19-7-5-6-18(8-9-19)15(22)12-24-4/h13H,5-12H2,1-4H3.
What are the key properties of 1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 339.44 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 108546277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).