(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C15H23FN2O5 — CID 155011749

IUPAC(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C(NC(=O)C1(F)CC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C15H23FN2O5/c1-14(2,3)10(17-13(23)15(16)4-5-15)11(20)18-7-8(19)6-9(18)12(21)22/h8-10,19H,4-7H2,1-3H3,(H,17,23)(H,21,22)/t8-,9+,10?/m1/s1
InChIKeyQKWZXSRSTKMDNH-ZDGBYWQASA-N
MW330.36 g/mol
LogP0.07
Rot. Bonds4

About (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 155011749) has the molecular formula C15H23FN2O5 and a molecular weight of 330.36 g/mol. Its IUPAC name is (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID155011749
Molecular FormulaC15H23FN2O5
Molecular Weight330.36 g/mol
Exact Mass330.16
IUPAC Name(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C(NC(=O)C1(F)CC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C15H23FN2O5/c1-14(2,3)10(17-13(23)15(16)4-5-15)11(20)18-7-8(19)6-9(18)12(21)22/h8-10,19H,4-7H2,1-3H3,(H,17,23)(H,21,22)/t8-,9+,10?/m1/s1
InChIKeyQKWZXSRSTKMDNH-ZDGBYWQASA-N
XLogP0.07
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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
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
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245
2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid
CID 156873519
(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113353486
1-[(2R)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103929460
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158610
(2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714914
(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 171590212
(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170329368

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 155011749) is (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)(C)C(NC(=O)C1(F)CC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is QKWZXSRSTKMDNH-ZDGBYWQASA-N. The full InChI is InChI=1S/C15H23FN2O5/c1-14(2,3)10(17-13(23)15(16)4-5-15)11(20)18-7-8(19)6-9(18)12(21)22/h8-10,19H,4-7H2,1-3H3,(H,17,23)(H,21,22)/t8-,9+,10?/m1/s1.
What are the key properties of (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 330.36 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155011749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).