tert-butyl (3R,4R)-3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-4-hydroxypyrrolidine-1-carboxylate

C17H21ClFN3O5 — CID 46199133

IUPACtert-butyl (3R,4R)-3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C17H21ClFN3O5/c1-17(2,3)27-16(26)22-7-12(13(23)8-22)21-15(25)14(24)20-9-4-5-10(18)11(19)6-9/h4-6,12-13,23H,7-8H2,1-3H3,(H,20,24)(H,21,25)/t12-,13-/m1/s1
InChIKeyWJASYTSQGUMMSU-CHWSQXEVSA-N
MW401.82 g/mol
LogP1.51
Rot. Bonds2

About tert-butyl (3R,4R)-3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 46199133) has the molecular formula C17H21ClFN3O5 and a molecular weight of 401.82 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID46199133
Molecular FormulaC17H21ClFN3O5
Molecular Weight401.82 g/mol
Exact Mass401.12
IUPAC Nametert-butyl (3R,4R)-3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C17H21ClFN3O5/c1-17(2,3)27-16(26)22-7-12(13(23)8-22)21-15(25)14(24)20-9-4-5-10(18)11(19)6-9/h4-6,12-13,23H,7-8H2,1-3H3,(H,20,24)(H,21,25)/t12-,13-/m1/s1
InChIKeyWJASYTSQGUMMSU-CHWSQXEVSA-N
XLogP1.51
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate
CID 131733492
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
N'-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]oxamide
CID 46198843
methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate
CID 22934794
N'-(4-chloro-3-fluorophenyl)-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxamide
CID 46200212
tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 75997763
tert-butyl 3-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]piperidine-1-carboxylate
CID 161470649
tert-butyl (3S,4R)-3-(5-chloro-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 66695985
N-(4-chloro-3-fluorophenyl)acetamide
CID 60776248
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-4-hydroxypyrrolidine-1-carboxylate (CID 46199133) is tert-butyl (3R,4R)-3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is WJASYTSQGUMMSU-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H21ClFN3O5/c1-17(2,3)27-16(26)22-7-12(13(23)8-22)21-15(25)14(24)20-9-4-5-10(18)11(19)6-9/h4-6,12-13,23H,7-8H2,1-3H3,(H,20,24)(H,21,25)/t12-,13-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 401.82 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 46199133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).