N-[(2S)-1-[(2S,4R)-2-ethenyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-fluoro-2-methylpropanamide

C16H27FN2O3 — CID 170205006

IUPACN-[(2S)-1-[(2S,4R)-2-ethenyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-fluoro-2-methylpropanamide
SMILESC=C[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C(C)(C)F)C(C)(C)C
InChIInChI=1S/C16H27FN2O3/c1-7-10-8-11(20)9-19(10)13(21)12(15(2,3)4)18-14(22)16(5,6)17/h7,10-12,20H,1,8-9H2,2-6H3,(H,18,22)/t10-,11-,12-/m1/s1
InChIKeyHPTXZJDPXNVERZ-IJLUTSLNSA-N
MW314.40 g/mol
LogP1.41
Rot. Bonds4

About N-[(2S)-1-[(2S,4R)-2-ethenyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-fluoro-2-methylpropanamide

N-[(2S)-1-[(2S,4R)-2-ethenyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-fluoro-2-methylpropanamide (PubChem CID 170205006) has the molecular formula C16H27FN2O3 and a molecular weight of 314.40 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-2-ethenyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-fluoro-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S,4R)-2-ethenyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-fluoro-2-methylpropanamide
PubChem CID170205006
Molecular FormulaC16H27FN2O3
Molecular Weight314.40 g/mol
Exact Mass314.20
IUPAC NameN-[(2S)-1-[(2S,4R)-2-ethenyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-fluoro-2-methylpropanamide
SMILESC=C[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C(C)(C)F)C(C)(C)C
InChIInChI=1S/C16H27FN2O3/c1-7-10-8-11(20)9-19(10)13(21)12(15(2,3)4)18-14(22)16(5,6)17/h7,10-12,20H,1,8-9H2,2-6H3,(H,18,22)/t10-,11-,12-/m1/s1
InChIKeyHPTXZJDPXNVERZ-IJLUTSLNSA-N
XLogP1.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
CID 167242697
4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde
CID 163386470
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 155011749
(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
methyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 70266246
(2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 169193921
methyl 1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 66928828

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,4R)-2-ethenyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-fluoro-2-methylpropanamide?
The IUPAC name of N-[(2S)-1-[(2S,4R)-2-ethenyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-fluoro-2-methylpropanamide (CID 170205006) is N-[(2S)-1-[(2S,4R)-2-ethenyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-fluoro-2-methylpropanamide.
What is the SMILES notation for N-[(2S)-1-[(2S,4R)-2-ethenyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-fluoro-2-methylpropanamide?
The canonical SMILES for N-[(2S)-1-[(2S,4R)-2-ethenyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-fluoro-2-methylpropanamide is C=C[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C(C)(C)F)C(C)(C)C.
What is the InChIKey of N-[(2S)-1-[(2S,4R)-2-ethenyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-fluoro-2-methylpropanamide?
The InChIKey is HPTXZJDPXNVERZ-IJLUTSLNSA-N. The full InChI is InChI=1S/C16H27FN2O3/c1-7-10-8-11(20)9-19(10)13(21)12(15(2,3)4)18-14(22)16(5,6)17/h7,10-12,20H,1,8-9H2,2-6H3,(H,18,22)/t10-,11-,12-/m1/s1.
What are the key properties of N-[(2S)-1-[(2S,4R)-2-ethenyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-fluoro-2-methylpropanamide?
N-[(2S)-1-[(2S,4R)-2-ethenyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-fluoro-2-methylpropanamide has a molecular weight of 314.40 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S,4R)-2-ethenyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-fluoro-2-methylpropanamide is sourced from PubChem (CID 170205006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).