tert-butyl N-[(2R,3R)-1,1-difluoro-4-[(3-fluorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C22H27F3N2O3 — CID 56649319

IUPACtert-butyl N-[(2R,3R)-1,1-difluoro-4-[(3-fluorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]([C@H](O)CNCc1cccc(F)c1)C(F)(F)c1ccccc1
InChIInChI=1S/C22H27F3N2O3/c1-21(2,3)30-20(29)27-19(22(24,25)16-9-5-4-6-10-16)18(28)14-26-13-15-8-7-11-17(23)12-15/h4-12,18-19,26,28H,13-14H2,1-3H3,(H,27,29)/t18-,19-/m1/s1
InChIKeyVOOSNJMNKVROLR-RTBURBONSA-N
MW424.46 g/mol
LogP3.96
Rot. Bonds8

About tert-butyl N-[(2R,3R)-1,1-difluoro-4-[(3-fluorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2R,3R)-1,1-difluoro-4-[(3-fluorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 56649319) has the molecular formula C22H27F3N2O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-1,1-difluoro-4-[(3-fluorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-1,1-difluoro-4-[(3-fluorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID56649319
Molecular FormulaC22H27F3N2O3
Molecular Weight424.46 g/mol
Exact Mass424.20
IUPAC Nametert-butyl N-[(2R,3R)-1,1-difluoro-4-[(3-fluorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]([C@H](O)CNCc1cccc(F)c1)C(F)(F)c1ccccc1
InChIInChI=1S/C22H27F3N2O3/c1-21(2,3)30-20(29)27-19(22(24,25)16-9-5-4-6-10-16)18(28)14-26-13-15-8-7-11-17(23)12-15/h4-12,18-19,26,28H,13-14H2,1-3H3,(H,27,29)/t18-,19-/m1/s1
InChIKeyVOOSNJMNKVROLR-RTBURBONSA-N
XLogP3.96
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2R,3R)-1,1-difluoro-4-[(3-fluorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

CID 447617
CID 447617
CID 11754571
CID 11754571
CID 7016461
CID 7016461
CID 2733675
CID 2733675
CID 455712
CID 455712
CID 455715
CID 455715
CID 455717
CID 455717
CID 455718
CID 455718
CID 452451
CID 452451
CID 452453
CID 452453
CID 454384
CID 454384
CID 10005029
CID 10005029

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-1,1-difluoro-4-[(3-fluorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-1,1-difluoro-4-[(3-fluorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 56649319) is tert-butyl N-[(2R,3R)-1,1-difluoro-4-[(3-fluorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-1,1-difluoro-4-[(3-fluorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-1,1-difluoro-4-[(3-fluorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H]([C@H](O)CNCc1cccc(F)c1)C(F)(F)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2R,3R)-1,1-difluoro-4-[(3-fluorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is VOOSNJMNKVROLR-RTBURBONSA-N. The full InChI is InChI=1S/C22H27F3N2O3/c1-21(2,3)30-20(29)27-19(22(24,25)16-9-5-4-6-10-16)18(28)14-26-13-15-8-7-11-17(23)12-15/h4-12,18-19,26,28H,13-14H2,1-3H3,(H,27,29)/t18-,19-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-1,1-difluoro-4-[(3-fluorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2R,3R)-1,1-difluoro-4-[(3-fluorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 424.46 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-1,1-difluoro-4-[(3-fluorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 56649319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).