tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

C17H20ClF2N5O3 — CID 118241549

IUPACtert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)[C@@H](N=[N+]=[N-])[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C17H20ClF2N5O3/c1-17(2,3)28-16(27)25-8-11(19)13(23-24-21)14(25)15(26)22-7-9-5-4-6-10(18)12(9)20/h4-6,11,13-14H,7-8H2,1-3H3,(H,22,26)/t11-,13+,14-/m0/s1
InChIKeyPBNHUBODWBOZCJ-YUTCNCBUSA-N
MW415.83 g/mol
LogP3.73
Rot. Bonds4

About tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 118241549) has the molecular formula C17H20ClF2N5O3 and a molecular weight of 415.83 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID118241549
Molecular FormulaC17H20ClF2N5O3
Molecular Weight415.83 g/mol
Exact Mass415.12
IUPAC Nametert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)[C@@H](N=[N+]=[N-])[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C17H20ClF2N5O3/c1-17(2,3)28-16(27)25-8-11(19)13(23-24-21)14(25)15(26)22-7-9-5-4-6-10(18)12(9)20/h4-6,11,13-14H,7-8H2,1-3H3,(H,22,26)/t11-,13+,14-/m0/s1
InChIKeyPBNHUBODWBOZCJ-YUTCNCBUSA-N
XLogP3.73
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 118241549) is tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)[C@@H](N=[N+]=[N-])[C@H]1C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is PBNHUBODWBOZCJ-YUTCNCBUSA-N. The full InChI is InChI=1S/C17H20ClF2N5O3/c1-17(2,3)28-16(27)25-8-11(19)13(23-24-21)14(25)15(26)22-7-9-5-4-6-10(18)12(9)20/h4-6,11,13-14H,7-8H2,1-3H3,(H,22,26)/t11-,13+,14-/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 415.83 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118241549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).