tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate

C16H22FN3O3 — CID 122598249

IUPACtert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(N)cc2F)C1
InChIInChI=1S/C16H22FN3O3/c1-16(2,3)23-15(22)20-7-6-11(9-20)19-14(21)12-5-4-10(18)8-13(12)17/h4-5,8,11H,6-7,9,18H2,1-3H3,(H,19,21)/t11-/m1/s1
InChIKeyCDFLJPYHVZDAOM-LLVKDONJSA-N
MW323.37 g/mol
LogP2.15
Rot. Bonds2

About tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 122598249) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
PubChem CID122598249
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Nametert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(N)cc2F)C1
InChIInChI=1S/C16H22FN3O3/c1-16(2,3)23-15(22)20-7-6-11(9-20)19-14(21)12-5-4-10(18)8-13(12)17/h4-5,8,11H,6-7,9,18H2,1-3H3,(H,19,21)/t11-/m1/s1
InChIKeyCDFLJPYHVZDAOM-LLVKDONJSA-N
XLogP2.15
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 166815279
tert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 175090651
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate
CID 119054201
tert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate
CID 164881495
tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123662
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate
CID 126455593
tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate
CID 172648294
tert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate
CID 91552011
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate (CID 122598249) is tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(N)cc2F)C1.
What is the InChIKey of tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is CDFLJPYHVZDAOM-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-16(2,3)23-15(22)20-7-6-11(9-20)19-14(21)12-5-4-10(18)8-13(12)17/h4-5,8,11H,6-7,9,18H2,1-3H3,(H,19,21)/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 323.37 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122598249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).