(2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C17H28FN3O3 — CID 171786443

IUPAC(2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C
InChIInChI=1S/C17H28FN3O3/c1-5-19-13(22)11-7-6-10-21(11)14(23)12(16(2,3)4)20-15(24)17(18)8-9-17/h11-12H,5-10H2,1-4H3,(H,19,22)(H,20,24)/t11-,12+/m0/s1
InChIKeyLSPIRHWPOZXDPT-NWDGAFQWSA-N
MW341.43 g/mol
LogP1.15
Rot. Bonds5

About (2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 171786443) has the molecular formula C17H28FN3O3 and a molecular weight of 341.43 g/mol. Its IUPAC name is (2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID171786443
Molecular FormulaC17H28FN3O3
Molecular Weight341.43 g/mol
Exact Mass341.21
IUPAC Name(2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C
InChIInChI=1S/C17H28FN3O3/c1-5-19-13(22)11-7-6-10-21(11)14(23)12(16(2,3)4)20-15(24)17(18)8-9-17/h11-12H,5-10H2,1-4H3,(H,19,22)(H,20,24)/t11-,12+/m0/s1
InChIKeyLSPIRHWPOZXDPT-NWDGAFQWSA-N
XLogP1.15
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 170583726
1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 168995803
(2S)-1-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 54069364
(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166753133
(2S)-N-[[2-butoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 174313206
(2S)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167039374
1-(2-acetamido-3,3-dimethylbutanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 59540150
1-fluoro-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide
CID 174285688
(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146522625
1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175936026
(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 155011749
N-[[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 167519948

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 171786443) is (2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C.
What is the InChIKey of (2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is LSPIRHWPOZXDPT-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H28FN3O3/c1-5-19-13(22)11-7-6-10-21(11)14(23)12(16(2,3)4)20-15(24)17(18)8-9-17/h11-12H,5-10H2,1-4H3,(H,19,22)(H,20,24)/t11-,12+/m0/s1.
What are the key properties of (2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 341.43 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171786443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).