tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate

C17H25NO5 — CID 171884764

IUPACtert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(=O)c1cccc(C(O)C(O)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H25NO5/c1-11(19)12-6-5-7-13(10-12)15(21)14(20)8-9-18-16(22)23-17(2,3)4/h5-7,10,14-15,20-21H,8-9H2,1-4H3,(H,18,22)
InChIKeyTVOPSMCZNAVWDR-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.20
Rot. Bonds6

About tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171884764) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171884764
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Nametert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(=O)c1cccc(C(O)C(O)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H25NO5/c1-11(19)12-6-5-7-13(10-12)15(21)14(20)8-9-18-16(22)23-17(2,3)4/h5-7,10,14-15,20-21H,8-9H2,1-4H3,(H,18,22)
InChIKeyTVOPSMCZNAVWDR-UHFFFAOYSA-N
XLogP2.20
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate
CID 171885097
tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884897
3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid
CID 171885405
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
tert-butyl N-[4-(4-acetyl-3-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885168
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate
CID 170832983
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
tert-butyl N-[4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884447
tert-butyl N-[4-(2-amino-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884300
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate (CID 171884764) is tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate is CC(=O)c1cccc(C(O)C(O)CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is TVOPSMCZNAVWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-11(19)12-6-5-7-13(10-12)15(21)14(20)8-9-18-16(22)23-17(2,3)4/h5-7,10,14-15,20-21H,8-9H2,1-4H3,(H,18,22).
What are the key properties of tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 323.39 g/mol, XLogP of 2.20, 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-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171884764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).