1-(2-methoxyethyl)-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C15H22F3N3O4 — CID 131904664

IUPAC1-(2-methoxyethyl)-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCOCCN1CC(C(=O)N2CCCN(C(=O)C(F)(F)F)CC2)CC1=O
InChIInChI=1S/C15H22F3N3O4/c1-25-8-7-21-10-11(9-12(21)22)13(23)19-3-2-4-20(6-5-19)14(24)15(16,17)18/h11H,2-10H2,1H3
InChIKeyVRDDQOSCWKFSHN-UHFFFAOYSA-N
MW365.35 g/mol
LogP0.10
Rot. Bonds4

About 1-(2-methoxyethyl)-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

1-(2-methoxyethyl)-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 131904664) has the molecular formula C15H22F3N3O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID131904664
Molecular FormulaC15H22F3N3O4
Molecular Weight365.35 g/mol
Exact Mass365.16
IUPAC Name1-(2-methoxyethyl)-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCOCCN1CC(C(=O)N2CCCN(C(=O)C(F)(F)F)CC2)CC1=O
InChIInChI=1S/C15H22F3N3O4/c1-25-8-7-21-10-11(9-12(21)22)13(23)19-3-2-4-20(6-5-19)14(24)15(16,17)18/h11H,2-10H2,1H3
InChIKeyVRDDQOSCWKFSHN-UHFFFAOYSA-N
XLogP0.10
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 96576029
1-(2-methoxyethyl)-4-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 50980050
4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]piperazine-2,6-dione
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1-(2-methoxyethyl)-4-[4-(2-phenylacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 110346315
4-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
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4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
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1-(2-methoxyethyl)-4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
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4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 119661649
1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 17389931
(3R)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylate
CID 7061674
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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(2-methoxyethyl)-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 131904664) is 1-(2-methoxyethyl)-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is COCCN1CC(C(=O)N2CCCN(C(=O)C(F)(F)F)CC2)CC1=O.
What is the InChIKey of 1-(2-methoxyethyl)-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is VRDDQOSCWKFSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O4/c1-25-8-7-21-10-11(9-12(21)22)13(23)19-3-2-4-20(6-5-19)14(24)15(16,17)18/h11H,2-10H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
1-(2-methoxyethyl)-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 365.35 g/mol, XLogP of 0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 131904664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).