tert-butyl (3S)-3-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidine-1-carbonyl]-2-iminopentanoate

C15H24FN3O4 — CID 174437626

IUPACtert-butyl (3S)-3-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidine-1-carbonyl]-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)C(=O)N1C[C@@H](F)C[C@H]1C(N)=O
InChIInChI=1S/C15H24FN3O4/c1-5-9(11(17)14(22)23-15(2,3)4)13(21)19-7-8(16)6-10(19)12(18)20/h8-10,17H,5-7H2,1-4H3,(H2,18,20)/b17-11-/t8-,9-,10-/m0/s1
InChIKeySUSVXGRGHRGLSD-HLEJUGSVSA-N
MW329.37 g/mol
LogP0.80
Rot. Bonds5

About tert-butyl (3S)-3-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidine-1-carbonyl]-2-iminopentanoate

tert-butyl (3S)-3-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidine-1-carbonyl]-2-iminopentanoate (PubChem CID 174437626) has the molecular formula C15H24FN3O4 and a molecular weight of 329.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidine-1-carbonyl]-2-iminopentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidine-1-carbonyl]-2-iminopentanoate
PubChem CID174437626
Molecular FormulaC15H24FN3O4
Molecular Weight329.37 g/mol
Exact Mass329.18
IUPAC Nametert-butyl (3S)-3-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidine-1-carbonyl]-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)C(=O)N1C[C@@H](F)C[C@H]1C(N)=O
InChIInChI=1S/C15H24FN3O4/c1-5-9(11(17)14(22)23-15(2,3)4)13(21)19-7-8(16)6-10(19)12(18)20/h8-10,17H,5-7H2,1-4H3,(H2,18,20)/b17-11-/t8-,9-,10-/m0/s1
InChIKeySUSVXGRGHRGLSD-HLEJUGSVSA-N
XLogP0.80
TPSA113.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
CID 88899008
tert-butyl 3-ethyl-2-iminopentanoate
CID 174619481
(2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 134284993
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
(3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 174656308
tert-butyl (2S,4S)-4-fluoro-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
CID 90181745
(2S,4R)-4-fluoro-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-2-carboxamide
CID 120965581
benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 134302862
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate
CID 21308807
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidine-1-carbonyl]-2-iminopentanoate?
The IUPAC name of tert-butyl (3S)-3-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidine-1-carbonyl]-2-iminopentanoate (CID 174437626) is tert-butyl (3S)-3-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidine-1-carbonyl]-2-iminopentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidine-1-carbonyl]-2-iminopentanoate?
The canonical SMILES for tert-butyl (3S)-3-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidine-1-carbonyl]-2-iminopentanoate is [H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)C(=O)N1C[C@@H](F)C[C@H]1C(N)=O.
What is the InChIKey of tert-butyl (3S)-3-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidine-1-carbonyl]-2-iminopentanoate?
The InChIKey is SUSVXGRGHRGLSD-HLEJUGSVSA-N. The full InChI is InChI=1S/C15H24FN3O4/c1-5-9(11(17)14(22)23-15(2,3)4)13(21)19-7-8(16)6-10(19)12(18)20/h8-10,17H,5-7H2,1-4H3,(H2,18,20)/b17-11-/t8-,9-,10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidine-1-carbonyl]-2-iminopentanoate?
tert-butyl (3S)-3-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidine-1-carbonyl]-2-iminopentanoate has a molecular weight of 329.37 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidine-1-carbonyl]-2-iminopentanoate is sourced from PubChem (CID 174437626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).