N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dimethylpyrrolidine-2-carboxamide

C17H27N3O3 — CID 143362697

IUPACN-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dimethylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1CC(C)CN1C
InChIInChI=1S/C17H27N3O3/c1-4-7-18-17(23)15(21)13(9-12-5-6-12)19-16(22)14-8-11(2)10-20(14)3/h4,11-14H,1,5-10H2,2-3H3,(H,18,23)(H,19,22)
InChIKeyKJYBXVSIAMSMAM-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.48
Rot. Bonds8

About N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dimethylpyrrolidine-2-carboxamide

N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dimethylpyrrolidine-2-carboxamide (PubChem CID 143362697) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dimethylpyrrolidine-2-carboxamide
PubChem CID143362697
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC NameN-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dimethylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1CC(C)CN1C
InChIInChI=1S/C17H27N3O3/c1-4-7-18-17(23)15(21)13(9-12-5-6-12)19-16(22)14-8-11(2)10-20(14)3/h4,11-14H,1,5-10H2,2-3H3,(H,18,23)(H,19,22)
InChIKeyKJYBXVSIAMSMAM-UHFFFAOYSA-N
XLogP0.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide
CID 143357934
(2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane
CID 143356601
(4R)-N-(1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-1,4-dimethylpyrrolidine-2-carboxamide
CID 165393696
(4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-ethyl-1-methylpyrrolidine-2-carboxamide
CID 143102629
1-(2-cyclohexylacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-phenylpyrrolidine-2-carboxamide
CID 21017015
3-(cyclopropylmethyl)-2-oxo-N-prop-2-enylpent-4-enamide
CID 70320992
2-(3,5-dimethylpiperidin-1-yl)-2-oxo-N-prop-2-enylacetamide
CID 108520564
tert-butyl N-[1-[2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017327
tert-butyl N-[(2S)-1-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58605631
N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 143351764
1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide
CID 143354227
1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 89061281

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dimethylpyrrolidine-2-carboxamide (CID 143362697) is N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dimethylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1CC(C)CN1C.
What is the InChIKey of N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dimethylpyrrolidine-2-carboxamide?
The InChIKey is KJYBXVSIAMSMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-4-7-18-17(23)15(21)13(9-12-5-6-12)19-16(22)14-8-11(2)10-20(14)3/h4,11-14H,1,5-10H2,2-3H3,(H,18,23)(H,19,22).
What are the key properties of N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dimethylpyrrolidine-2-carboxamide?
N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dimethylpyrrolidine-2-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143362697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).