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

C17H23NO4 — CID 171884393

IUPACtert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESC#Cc1ccc(C(O)C(O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO4/c1-5-12-6-8-13(9-7-12)15(20)14(19)10-11-18-16(21)22-17(2,3)4/h1,6-9,14-15,19-20H,10-11H2,2-4H3,(H,18,21)
InChIKeyJDFVAXGXGFCNEH-UHFFFAOYSA-N
MW305.37 g/mol
LogP1.98
Rot. Bonds5

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

tert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171884393) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171884393
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESC#Cc1ccc(C(O)C(O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO4/c1-5-12-6-8-13(9-7-12)15(20)14(19)10-11-18-16(21)22-17(2,3)4/h1,6-9,14-15,19-20H,10-11H2,2-4H3,(H,18,21)
InChIKeyJDFVAXGXGFCNEH-UHFFFAOYSA-N
XLogP1.98
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 171885432
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate
CID 171885794
tert-butyl N-[4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884447
tert-butyl N-[4-(6-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171885899
tert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate
CID 171885590
tert-butyl N-[4-(4-acetyl-3-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885168
tert-butyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884743
tert-butyl N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885371
tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884764

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate (CID 171884393) is tert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate is C#Cc1ccc(C(O)C(O)CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is JDFVAXGXGFCNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-5-12-6-8-13(9-7-12)15(20)14(19)10-11-18-16(21)22-17(2,3)4/h1,6-9,14-15,19-20H,10-11H2,2-4H3,(H,18,21).
What are the key properties of tert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 305.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171884393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).