tert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate

C16H23N5O4 — CID 171885590

IUPACtert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C16H23N5O4/c1-16(2,3)25-15(24)17-9-8-12(22)13(23)10-4-6-11(7-5-10)14-18-20-21-19-14/h4-7,12-13,22-23H,8-9H2,1-3H3,(H,17,24)(H,18,19,20,21)
InChIKeyIDZGGMUIJDADTD-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.18
Rot. Bonds6

About tert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate

tert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate (PubChem CID 171885590) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is tert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate
PubChem CID171885590
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Nametert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C16H23N5O4/c1-16(2,3)25-15(24)17-9-8-12(22)13(23)10-4-6-11(7-5-10)14-18-20-21-19-14/h4-7,12-13,22-23H,8-9H2,1-3H3,(H,17,24)(H,18,19,20,21)
InChIKeyIDZGGMUIJDADTD-UHFFFAOYSA-N
XLogP1.18
TPSA133.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884393
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 171885432
ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate
CID 171885794
tert-butyl N-[4-(6-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171885899
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
tert-butyl N-[4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884447
tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884764
tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate
CID 170833086
tert-butyl N-[4-(2-amino-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884300
2,3-dihydroxy-3-[4-(2H-tetrazol-5-yl)phenyl]propanoic acid
CID 170824705

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate (CID 171885590) is tert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of tert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate?
The InChIKey is IDZGGMUIJDADTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4/c1-16(2,3)25-15(24)17-9-8-12(22)13(23)10-4-6-11(7-5-10)14-18-20-21-19-14/h4-7,12-13,22-23H,8-9H2,1-3H3,(H,17,24)(H,18,19,20,21).
What are the key properties of tert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate?
tert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate has a molecular weight of 349.39 g/mol, XLogP of 1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butyl]carbamate is sourced from PubChem (CID 171885590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).