tert-butyl-[(2R)-1-(difluoromethoxy)-3-(thiophen-3-ylmethylamino)propan-2-yl]carbamic acid

C14H22F2N2O3S — CID 23648595

IUPACtert-butyl-[(2R)-1-(difluoromethoxy)-3-(thiophen-3-ylmethylamino)propan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CNCc1ccsc1)COC(F)F
InChIInChI=1S/C14H22F2N2O3S/c1-14(2,3)18(13(19)20)11(8-21-12(15)16)7-17-6-10-4-5-22-9-10/h4-5,9,11-12,17H,6-8H2,1-3H3,(H,19,20)/t11-/m1/s1
InChIKeyMUAOXGBGJYBDII-LLVKDONJSA-N
MW336.40 g/mol
LogP3.22
Rot. Bonds8

About tert-butyl-[(2R)-1-(difluoromethoxy)-3-(thiophen-3-ylmethylamino)propan-2-yl]carbamic acid

tert-butyl-[(2R)-1-(difluoromethoxy)-3-(thiophen-3-ylmethylamino)propan-2-yl]carbamic acid (PubChem CID 23648595) has the molecular formula C14H22F2N2O3S and a molecular weight of 336.40 g/mol. Its IUPAC name is tert-butyl-[(2R)-1-(difluoromethoxy)-3-(thiophen-3-ylmethylamino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-1-(difluoromethoxy)-3-(thiophen-3-ylmethylamino)propan-2-yl]carbamic acid
PubChem CID23648595
Molecular FormulaC14H22F2N2O3S
Molecular Weight336.40 g/mol
Exact Mass336.13
IUPAC Nametert-butyl-[(2R)-1-(difluoromethoxy)-3-(thiophen-3-ylmethylamino)propan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CNCc1ccsc1)COC(F)F
InChIInChI=1S/C14H22F2N2O3S/c1-14(2,3)18(13(19)20)11(8-21-12(15)16)7-17-6-10-4-5-22-9-10/h4-5,9,11-12,17H,6-8H2,1-3H3,(H,19,20)/t11-/m1/s1
InChIKeyMUAOXGBGJYBDII-LLVKDONJSA-N
XLogP3.22
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-1-(difluoromethoxy)-3-(thiophen-3-ylmethylamino)propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-1-(difluoromethoxy)-3-(thiophen-3-ylmethylamino)propan-2-yl]carbamic acid (CID 23648595) is tert-butyl-[(2R)-1-(difluoromethoxy)-3-(thiophen-3-ylmethylamino)propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-1-(difluoromethoxy)-3-(thiophen-3-ylmethylamino)propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-1-(difluoromethoxy)-3-(thiophen-3-ylmethylamino)propan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H](CNCc1ccsc1)COC(F)F.
What is the InChIKey of tert-butyl-[(2R)-1-(difluoromethoxy)-3-(thiophen-3-ylmethylamino)propan-2-yl]carbamic acid?
The InChIKey is MUAOXGBGJYBDII-LLVKDONJSA-N. The full InChI is InChI=1S/C14H22F2N2O3S/c1-14(2,3)18(13(19)20)11(8-21-12(15)16)7-17-6-10-4-5-22-9-10/h4-5,9,11-12,17H,6-8H2,1-3H3,(H,19,20)/t11-/m1/s1.
What are the key properties of tert-butyl-[(2R)-1-(difluoromethoxy)-3-(thiophen-3-ylmethylamino)propan-2-yl]carbamic acid?
tert-butyl-[(2R)-1-(difluoromethoxy)-3-(thiophen-3-ylmethylamino)propan-2-yl]carbamic acid has a molecular weight of 336.40 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-1-(difluoromethoxy)-3-(thiophen-3-ylmethylamino)propan-2-yl]carbamic acid is sourced from PubChem (CID 23648595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).