tert-butyl-[(2R)-1-[(4-chlorophenyl)methylamino]-3-(difluoromethoxy)-1-oxopropan-2-yl]carbamic acid

C16H21ClF2N2O4 — CID 68807286

IUPACtert-butyl-[(2R)-1-[(4-chlorophenyl)methylamino]-3-(difluoromethoxy)-1-oxopropan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](COC(F)F)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClF2N2O4/c1-16(2,3)21(15(23)24)12(9-25-14(18)19)13(22)20-8-10-4-6-11(17)7-5-10/h4-7,12,14H,8-9H2,1-3H3,(H,20,22)(H,23,24)/t12-/m1/s1
InChIKeyZVSUYFGUJDJSFG-GFCCVEGCSA-N
MW378.80 g/mol
LogP3.34
Rot. Bonds7

About tert-butyl-[(2R)-1-[(4-chlorophenyl)methylamino]-3-(difluoromethoxy)-1-oxopropan-2-yl]carbamic acid

tert-butyl-[(2R)-1-[(4-chlorophenyl)methylamino]-3-(difluoromethoxy)-1-oxopropan-2-yl]carbamic acid (PubChem CID 68807286) has the molecular formula C16H21ClF2N2O4 and a molecular weight of 378.80 g/mol. Its IUPAC name is tert-butyl-[(2R)-1-[(4-chlorophenyl)methylamino]-3-(difluoromethoxy)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-1-[(4-chlorophenyl)methylamino]-3-(difluoromethoxy)-1-oxopropan-2-yl]carbamic acid
PubChem CID68807286
Molecular FormulaC16H21ClF2N2O4
Molecular Weight378.80 g/mol
Exact Mass378.12
IUPAC Nametert-butyl-[(2R)-1-[(4-chlorophenyl)methylamino]-3-(difluoromethoxy)-1-oxopropan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](COC(F)F)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClF2N2O4/c1-16(2,3)21(15(23)24)12(9-25-14(18)19)13(22)20-8-10-4-6-11(17)7-5-10/h4-7,12,14H,8-9H2,1-3H3,(H,20,22)(H,23,24)/t12-/m1/s1
InChIKeyZVSUYFGUJDJSFG-GFCCVEGCSA-N
XLogP3.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.80
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-1-[(4-chlorophenyl)methylamino]-3-(difluoromethoxy)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-1-[(4-chlorophenyl)methylamino]-3-(difluoromethoxy)-1-oxopropan-2-yl]carbamic acid (CID 68807286) is tert-butyl-[(2R)-1-[(4-chlorophenyl)methylamino]-3-(difluoromethoxy)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-1-[(4-chlorophenyl)methylamino]-3-(difluoromethoxy)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-1-[(4-chlorophenyl)methylamino]-3-(difluoromethoxy)-1-oxopropan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H](COC(F)F)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl-[(2R)-1-[(4-chlorophenyl)methylamino]-3-(difluoromethoxy)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is ZVSUYFGUJDJSFG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21ClF2N2O4/c1-16(2,3)21(15(23)24)12(9-25-14(18)19)13(22)20-8-10-4-6-11(17)7-5-10/h4-7,12,14H,8-9H2,1-3H3,(H,20,22)(H,23,24)/t12-/m1/s1.
What are the key properties of tert-butyl-[(2R)-1-[(4-chlorophenyl)methylamino]-3-(difluoromethoxy)-1-oxopropan-2-yl]carbamic acid?
tert-butyl-[(2R)-1-[(4-chlorophenyl)methylamino]-3-(difluoromethoxy)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 378.80 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-1-[(4-chlorophenyl)methylamino]-3-(difluoromethoxy)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68807286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).