tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate

C17H27NO4 — CID 171884388

IUPACtert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1cc(C)cc(C(O)C(O)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H27NO4/c1-11-8-12(2)10-13(9-11)15(20)14(19)6-7-18-16(21)22-17(3,4)5/h8-10,14-15,19-20H,6-7H2,1-5H3,(H,18,21)
InChIKeyDVRJDAMFFDKKDY-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.61
Rot. Bonds5

About tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171884388) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171884388
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Nametert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1cc(C)cc(C(O)C(O)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H27NO4/c1-11-8-12(2)10-13(9-11)15(20)14(19)6-7-18-16(21)22-17(3,4)5/h8-10,14-15,19-20H,6-7H2,1-5H3,(H,18,21)
InChIKeyDVRJDAMFFDKKDY-UHFFFAOYSA-N
XLogP2.61
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884667
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
5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid
CID 171885297
tert-butyl N-[4-(3,4-dichloro-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884666
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate
CID 171885516
tert-butyl N-[4-(3-fluoro-5-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884760
tert-butyl N-[4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884674
tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884764
tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884375
tert-butyl N-[4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884447
tert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884393

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate (CID 171884388) is tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate is Cc1cc(C)cc(C(O)C(O)CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is DVRJDAMFFDKKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-11-8-12(2)10-13(9-11)15(20)14(19)6-7-18-16(21)22-17(3,4)5/h8-10,14-15,19-20H,6-7H2,1-5H3,(H,18,21).
What are the key properties of tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 309.41 g/mol, XLogP of 2.61, 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-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171884388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).