N-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-N-(methanesulfonamido)formamide

C13H23N3O5S — CID 87900888

IUPACN-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-N-(methanesulfonamido)formamide
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1N(C=O)NS(C)(=O)=O
InChIInChI=1S/C13H23N3O5S/c1-5-13(2,3)11(18)12(19)15-8-6-7-10(15)16(9-17)14-22(4,20)21/h9-10,14H,5-8H2,1-4H3
InChIKeyBAUFQSQBPFIGST-UHFFFAOYSA-N
MW333.41 g/mol
LogP-0.14
Rot. Bonds7

About N-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-N-(methanesulfonamido)formamide

N-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-N-(methanesulfonamido)formamide (PubChem CID 87900888) has the molecular formula C13H23N3O5S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-N-(methanesulfonamido)formamide.

Molecular Properties

Compound NameN-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-N-(methanesulfonamido)formamide
PubChem CID87900888
Molecular FormulaC13H23N3O5S
Molecular Weight333.41 g/mol
Exact Mass333.14
IUPAC NameN-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-N-(methanesulfonamido)formamide
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1N(C=O)NS(C)(=O)=O
InChIInChI=1S/C13H23N3O5S/c1-5-13(2,3)11(18)12(19)15-8-6-7-10(15)16(9-17)14-22(4,20)21/h9-10,14H,5-8H2,1-4H3
InChIKeyBAUFQSQBPFIGST-UHFFFAOYSA-N
XLogP-0.14
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
CID 18738671
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N'-methylpyrrolidine-2-carbohydrazide
CID 142038755
1-(2,2-dimethylbutanoyl)pyrrolidine-2-carbaldehyde
CID 88907637
3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione
CID 58958720
3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile
CID 58958668
5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
CID 58958688
propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 86586326
2,2-dimethyl-1-[2-(2-oxopropyl)pyrrolidin-1-yl]butan-1-one
CID 79540481
(2R)-N-(3-aminopropyl)-2-[[1-(4,4-dimethyl-2,3-dioxohexanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide;hydrochloride
CID 87704721
3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 130438738
1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
CID 163737262
3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione
CID 58958734

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-N-(methanesulfonamido)formamide?
The IUPAC name of N-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-N-(methanesulfonamido)formamide (CID 87900888) is N-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-N-(methanesulfonamido)formamide.
What is the SMILES notation for N-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-N-(methanesulfonamido)formamide?
The canonical SMILES for N-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-N-(methanesulfonamido)formamide is CCC(C)(C)C(=O)C(=O)N1CCCC1N(C=O)NS(C)(=O)=O.
What is the InChIKey of N-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-N-(methanesulfonamido)formamide?
The InChIKey is BAUFQSQBPFIGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5S/c1-5-13(2,3)11(18)12(19)15-8-6-7-10(15)16(9-17)14-22(4,20)21/h9-10,14H,5-8H2,1-4H3.
What are the key properties of N-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-N-(methanesulfonamido)formamide?
N-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-N-(methanesulfonamido)formamide has a molecular weight of 333.41 g/mol, XLogP of -0.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-N-(methanesulfonamido)formamide is sourced from PubChem (CID 87900888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).