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

C16H23F2NO5 — CID 171885197

IUPACtert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCOc1ccc(C(O)C(O)CCNC(=O)OC(C)(C)C)c(F)c1F
InChIInChI=1S/C16H23F2NO5/c1-16(2,3)24-15(22)19-8-7-10(20)14(21)9-5-6-11(23-4)13(18)12(9)17/h5-6,10,14,20-21H,7-8H2,1-4H3,(H,19,22)
InChIKeyZEDCTHABNAWOHS-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.28
Rot. Bonds6

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

tert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171885197) has the molecular formula C16H23F2NO5 and a molecular weight of 347.36 g/mol. Its IUPAC name is tert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171885197
Molecular FormulaC16H23F2NO5
Molecular Weight347.36 g/mol
Exact Mass347.15
IUPAC Nametert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCOc1ccc(C(O)C(O)CCNC(=O)OC(C)(C)C)c(F)c1F
InChIInChI=1S/C16H23F2NO5/c1-16(2,3)24-15(22)19-8-7-10(20)14(21)9-5-6-11(23-4)13(18)12(9)17/h5-6,10,14,20-21H,7-8H2,1-4H3,(H,19,22)
InChIKeyZEDCTHABNAWOHS-UHFFFAOYSA-N
XLogP2.28
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid
CID 171885445
tert-butyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884753
2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid
CID 171885455
methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895946
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
CID 171884463
tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884375
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate
CID 171885390
2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid
CID 171885737
tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885987
methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate
CID 171884696
tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884542
tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885777

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate (CID 171885197) is tert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate is COc1ccc(C(O)C(O)CCNC(=O)OC(C)(C)C)c(F)c1F.
What is the InChIKey of tert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is ZEDCTHABNAWOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO5/c1-16(2,3)24-15(22)19-8-7-10(20)14(21)9-5-6-11(23-4)13(18)12(9)17/h5-6,10,14,20-21H,7-8H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 347.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171885197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).