tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate

C16H25NO5 — CID 171884463

IUPACtert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
SMILESCc1cc(O)ccc1C(O)C(O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO5/c1-10-9-11(18)5-6-12(10)14(20)13(19)7-8-17-15(21)22-16(2,3)4/h5-6,9,13-14,18-20H,7-8H2,1-4H3,(H,17,21)
InChIKeyYYSMUBXVHCKPGG-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.01
Rot. Bonds5

About tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate

tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate (PubChem CID 171884463) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
PubChem CID171884463
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Nametert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
SMILESCc1cc(O)ccc1C(O)C(O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO5/c1-10-9-11(18)5-6-12(10)14(20)13(19)7-8-17-15(21)22-16(2,3)4/h5-6,9,13-14,18-20H,7-8H2,1-4H3,(H,17,21)
InChIKeyYYSMUBXVHCKPGG-UHFFFAOYSA-N
XLogP2.01
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2,3-dihydroxy-3-(4-hydroxy-2-methylphenyl)propyl]carbamate
CID 170831737
tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-methylphenyl)ethyl]carbamate
CID 77221627
tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884784
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884554
tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884375
tert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate
CID 83928007
tert-butyl N-[4-(2-cyano-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884905
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884542
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid
CID 171885445
tert-butyl N-[4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884674

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate?
The IUPAC name of tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate (CID 171884463) is tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate is Cc1cc(O)ccc1C(O)C(O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate?
The InChIKey is YYSMUBXVHCKPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5/c1-10-9-11(18)5-6-12(10)14(20)13(19)7-8-17-15(21)22-16(2,3)4/h5-6,9,13-14,18-20H,7-8H2,1-4H3,(H,17,21).
What are the key properties of tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate?
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate has a molecular weight of 311.38 g/mol, XLogP of 2.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate is sourced from PubChem (CID 171884463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).