1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide

C13H23N3O3S — CID 155177900

IUPAC1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1CC(O)CC1C(=O)NCNC=S
InChIInChI=1S/C13H23N3O3S/c1-13(2,3)5-11(18)16-6-9(17)4-10(16)12(19)15-7-14-8-20/h8-10,17H,4-7H2,1-3H3,(H,14,20)(H,15,19)
InChIKeyLZVFWKBVXQIDQF-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.00
Rot. Bonds5

About 1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide

1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide (PubChem CID 155177900) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide
PubChem CID155177900
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1CC(O)CC1C(=O)NCNC=S
InChIInChI=1S/C13H23N3O3S/c1-13(2,3)5-11(18)16-6-9(17)4-10(16)12(19)15-7-14-8-20/h8-10,17H,4-7H2,1-3H3,(H,14,20)(H,15,19)
InChIKeyLZVFWKBVXQIDQF-UHFFFAOYSA-N
XLogP0.00
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30079769
(2S,4R)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,4-dimethyl-2,3-dihydrothiophen-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167014307
(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155177556
(2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,5-dimethyl-2H-thiopyran-6-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167014428
(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 167239116
(2R,4R)-1-(3-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000057
2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
CID 175724370
(2R,4R)-1-acetyl-4-hydroxy-N-[[4-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 136581459
(2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide
CID 11591557
3-(3,3-dimethylbutanoyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 120945640
N-(3-aminobutyl)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
CID 119498502
N-(2-amino-2-ethylbutyl)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
CID 119642900

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide (CID 155177900) is 1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide is CC(C)(C)CC(=O)N1CC(O)CC1C(=O)NCNC=S.
What is the InChIKey of 1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide?
The InChIKey is LZVFWKBVXQIDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-13(2,3)5-11(18)16-6-9(17)4-10(16)12(19)15-7-14-8-20/h8-10,17H,4-7H2,1-3H3,(H,14,20)(H,15,19).
What are the key properties of 1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide?
1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide has a molecular weight of 301.41 g/mol, XLogP of 0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155177900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).