tert-butyl (2R,3S,4S)-3-[(3-fluorophenyl)methylcarbamoyloxy]-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate

C24H28FN3O7 — CID 177120716

IUPACtert-butyl (2R,3S,4S)-3-[(3-fluorophenyl)methylcarbamoyloxy]-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@@H](OC(=O)NCc2cccc(F)c2)[C@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H28FN3O7/c1-24(2,3)35-23(31)27-14-20(29)21(19(27)12-15-7-9-18(10-8-15)28(32)33)34-22(30)26-13-16-5-4-6-17(25)11-16/h4-11,19-21,29H,12-14H2,1-3H3,(H,26,30)/t19-,20+,21+/m1/s1
InChIKeyXKCGMYUMLMVXJG-HKBOAZHASA-N
MW489.50 g/mol
LogP3.55
Rot. Bonds6

About tert-butyl (2R,3S,4S)-3-[(3-fluorophenyl)methylcarbamoyloxy]-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,3S,4S)-3-[(3-fluorophenyl)methylcarbamoyloxy]-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 177120716) has the molecular formula C24H28FN3O7 and a molecular weight of 489.50 g/mol. Its IUPAC name is tert-butyl (2R,3S,4S)-3-[(3-fluorophenyl)methylcarbamoyloxy]-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4S)-3-[(3-fluorophenyl)methylcarbamoyloxy]-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID177120716
Molecular FormulaC24H28FN3O7
Molecular Weight489.50 g/mol
Exact Mass489.19
IUPAC Nametert-butyl (2R,3S,4S)-3-[(3-fluorophenyl)methylcarbamoyloxy]-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@@H](OC(=O)NCc2cccc(F)c2)[C@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H28FN3O7/c1-24(2,3)35-23(31)27-14-20(29)21(19(27)12-15-7-9-18(10-8-15)28(32)33)34-22(30)26-13-16-5-4-6-17(25)11-16/h4-11,19-21,29H,12-14H2,1-3H3,(H,26,30)/t19-,20+,21+/m1/s1
InChIKeyXKCGMYUMLMVXJG-HKBOAZHASA-N
XLogP3.55
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4S)-3-[(3-fluorophenyl)methylcarbamoyloxy]-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4S)-3-[(3-fluorophenyl)methylcarbamoyloxy]-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate (CID 177120716) is tert-butyl (2R,3S,4S)-3-[(3-fluorophenyl)methylcarbamoyloxy]-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4S)-3-[(3-fluorophenyl)methylcarbamoyloxy]-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4S)-3-[(3-fluorophenyl)methylcarbamoyloxy]-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](OC(=O)NCc2cccc(F)c2)[C@H]1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl (2R,3S,4S)-3-[(3-fluorophenyl)methylcarbamoyloxy]-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is XKCGMYUMLMVXJG-HKBOAZHASA-N. The full InChI is InChI=1S/C24H28FN3O7/c1-24(2,3)35-23(31)27-14-20(29)21(19(27)12-15-7-9-18(10-8-15)28(32)33)34-22(30)26-13-16-5-4-6-17(25)11-16/h4-11,19-21,29H,12-14H2,1-3H3,(H,26,30)/t19-,20+,21+/m1/s1.
What are the key properties of tert-butyl (2R,3S,4S)-3-[(3-fluorophenyl)methylcarbamoyloxy]-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,3S,4S)-3-[(3-fluorophenyl)methylcarbamoyloxy]-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 489.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4S)-3-[(3-fluorophenyl)methylcarbamoyloxy]-4-hydroxy-2-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177120716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).