tert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate

C15H21F2NO5 — CID 170832462

IUPACtert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCOc1cc(C(O)C(O)CNC(=O)OC(C)(C)C)cc(F)c1F
InChIInChI=1S/C15H21F2NO5/c1-15(2,3)23-14(21)18-7-10(19)13(20)8-5-9(16)12(17)11(6-8)22-4/h5-6,10,13,19-20H,7H2,1-4H3,(H,18,21)
InChIKeyQXQJYYDXDMZUTB-UHFFFAOYSA-N
MW333.33 g/mol
LogP1.89
Rot. Bonds5

About tert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170832462) has the molecular formula C15H21F2NO5 and a molecular weight of 333.33 g/mol. Its IUPAC name is tert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170832462
Molecular FormulaC15H21F2NO5
Molecular Weight333.33 g/mol
Exact Mass333.14
IUPAC Nametert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCOc1cc(C(O)C(O)CNC(=O)OC(C)(C)C)cc(F)c1F
InChIInChI=1S/C15H21F2NO5/c1-15(2,3)23-14(21)18-7-10(19)13(20)8-5-9(16)12(17)11(6-8)22-4/h5-6,10,13,19-20H,7H2,1-4H3,(H,18,21)
InChIKeyQXQJYYDXDMZUTB-UHFFFAOYSA-N
XLogP1.89
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate
CID 170831934
tert-butyl N-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[3-(4-chloro-2,6-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833329
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-4-methylphenyl)propyl]carbamate
CID 170832048
tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831686
tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884667
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid
CID 170833058
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
CID 170832479

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate (CID 170832462) is tert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate is COc1cc(C(O)C(O)CNC(=O)OC(C)(C)C)cc(F)c1F.
What is the InChIKey of tert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is QXQJYYDXDMZUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO5/c1-15(2,3)23-14(21)18-7-10(19)13(20)8-5-9(16)12(17)11(6-8)22-4/h5-6,10,13,19-20H,7H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 333.33 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170832462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).