tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate

C17H25NO5 — CID 170832452

IUPACtert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(=O)c1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C17H25NO5/c1-10-8-12(6-7-13(10)11(2)19)15(21)14(20)9-18-16(22)23-17(3,4)5/h6-8,14-15,20-21H,9H2,1-5H3,(H,18,22)
InChIKeyJWWLHTJMLAPPGG-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.12
Rot. Bonds5

About tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170832452) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170832452
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Nametert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(=O)c1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C17H25NO5/c1-10-8-12(6-7-13(10)11(2)19)15(21)14(20)9-18-16(22)23-17(3,4)5/h6-8,14-15,20-21H,9H2,1-5H3,(H,18,22)
InChIKeyJWWLHTJMLAPPGG-UHFFFAOYSA-N
XLogP2.12
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
tert-butyl N-[2,3-dihydroxy-3-[3-methyl-4-(trifluoromethyl)phenyl]propyl]carbamate
CID 170832625
tert-butyl N-[4-(4-acetyl-3-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885168
2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833249
tert-butyl N-[2,3-dihydroxy-3-(4-propan-2-yloxyphenyl)propyl]carbamate
CID 170832461
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone
CID 170818179
tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832155
tert-butyl N-[2,3-dihydroxy-3-(9-oxofluoren-2-yl)propyl]carbamate
CID 170833141
tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170832899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate (CID 170832452) is tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate is CC(=O)c1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is JWWLHTJMLAPPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-10-8-12(6-7-13(10)11(2)19)15(21)14(20)9-18-16(22)23-17(3,4)5/h6-8,14-15,20-21H,9H2,1-5H3,(H,18,22).
What are the key properties of tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 323.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170832452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).