tert-butyl N-[2-amino-4-(4-fluorophenyl)-5-[3-[(2R)-oxan-2-yl]oxypyrrolidin-1-yl]phenyl]carbamate

C26H34FN3O4 — CID 70003309

IUPACtert-butyl N-[2-amino-4-(4-fluorophenyl)-5-[3-[(2R)-oxan-2-yl]oxypyrrolidin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CCC(O[C@@H]3CCCCO3)C2)c(-c2ccc(F)cc2)cc1N
InChIInChI=1S/C26H34FN3O4/c1-26(2,3)34-25(31)29-22-15-23(20(14-21(22)28)17-7-9-18(27)10-8-17)30-12-11-19(16-30)33-24-6-4-5-13-32-24/h7-10,14-15,19,24H,4-6,11-13,16,28H2,1-3H3,(H,29,31)/t19?,24-/m1/s1
InChIKeyXQADJRRTIUHBRB-JKSFWZLDSA-N
MW471.57 g/mol
LogP5.54
Rot. Bonds5

About tert-butyl N-[2-amino-4-(4-fluorophenyl)-5-[3-[(2R)-oxan-2-yl]oxypyrrolidin-1-yl]phenyl]carbamate

tert-butyl N-[2-amino-4-(4-fluorophenyl)-5-[3-[(2R)-oxan-2-yl]oxypyrrolidin-1-yl]phenyl]carbamate (PubChem CID 70003309) has the molecular formula C26H34FN3O4 and a molecular weight of 471.57 g/mol. Its IUPAC name is tert-butyl N-[2-amino-4-(4-fluorophenyl)-5-[3-[(2R)-oxan-2-yl]oxypyrrolidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-amino-4-(4-fluorophenyl)-5-[3-[(2R)-oxan-2-yl]oxypyrrolidin-1-yl]phenyl]carbamate
PubChem CID70003309
Molecular FormulaC26H34FN3O4
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC Nametert-butyl N-[2-amino-4-(4-fluorophenyl)-5-[3-[(2R)-oxan-2-yl]oxypyrrolidin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CCC(O[C@@H]3CCCCO3)C2)c(-c2ccc(F)cc2)cc1N
InChIInChI=1S/C26H34FN3O4/c1-26(2,3)34-25(31)29-22-15-23(20(14-21(22)28)17-7-9-18(27)10-8-17)30-12-11-19(16-30)33-24-6-4-5-13-32-24/h7-10,14-15,19,24H,4-6,11-13,16,28H2,1-3H3,(H,29,31)/t19?,24-/m1/s1
InChIKeyXQADJRRTIUHBRB-JKSFWZLDSA-N
XLogP5.54
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-4-(4-fluorophenyl)-5-[3-[(2R)-oxan-2-yl]oxypyrrolidin-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-amino-4-(4-fluorophenyl)-5-[3-[(2R)-oxan-2-yl]oxypyrrolidin-1-yl]phenyl]carbamate (CID 70003309) is tert-butyl N-[2-amino-4-(4-fluorophenyl)-5-[3-[(2R)-oxan-2-yl]oxypyrrolidin-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-amino-4-(4-fluorophenyl)-5-[3-[(2R)-oxan-2-yl]oxypyrrolidin-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-amino-4-(4-fluorophenyl)-5-[3-[(2R)-oxan-2-yl]oxypyrrolidin-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(N2CCC(O[C@@H]3CCCCO3)C2)c(-c2ccc(F)cc2)cc1N.
What is the InChIKey of tert-butyl N-[2-amino-4-(4-fluorophenyl)-5-[3-[(2R)-oxan-2-yl]oxypyrrolidin-1-yl]phenyl]carbamate?
The InChIKey is XQADJRRTIUHBRB-JKSFWZLDSA-N. The full InChI is InChI=1S/C26H34FN3O4/c1-26(2,3)34-25(31)29-22-15-23(20(14-21(22)28)17-7-9-18(27)10-8-17)30-12-11-19(16-30)33-24-6-4-5-13-32-24/h7-10,14-15,19,24H,4-6,11-13,16,28H2,1-3H3,(H,29,31)/t19?,24-/m1/s1.
What are the key properties of tert-butyl N-[2-amino-4-(4-fluorophenyl)-5-[3-[(2R)-oxan-2-yl]oxypyrrolidin-1-yl]phenyl]carbamate?
tert-butyl N-[2-amino-4-(4-fluorophenyl)-5-[3-[(2R)-oxan-2-yl]oxypyrrolidin-1-yl]phenyl]carbamate has a molecular weight of 471.57 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-amino-4-(4-fluorophenyl)-5-[3-[(2R)-oxan-2-yl]oxypyrrolidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 70003309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).