tert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate

C17H25NO4 — CID 139836256

IUPACtert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate
SMILESCC(=O)c1ccc(C(O)CCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-12(19)13-6-8-14(9-7-13)15(20)10-11-18(5)16(21)22-17(2,3)4/h6-9,15,20H,10-11H2,1-5H3
InChIKeyIPGATTZWQBWZRJ-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate

tert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate (PubChem CID 139836256) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate
PubChem CID139836256
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate
SMILESCC(=O)c1ccc(C(O)CCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-12(19)13-6-8-14(9-7-13)15(20)10-11-18(5)16(21)22-17(2,3)4/h6-9,15,20H,10-11H2,1-5H3
InChIKeyIPGATTZWQBWZRJ-UHFFFAOYSA-N
XLogP3.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(4-acetylphenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate
CID 139836292
tert-butyl N-[3-hydroxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]-N-methylcarbamate
CID 169053084
tert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate
CID 139836287
(2S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 87572620
tert-butyl N-[3-(4-aminophenyl)-3-hydroxypropyl]-N-propylcarbamate
CID 123841840
sodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 69223000
N-[(3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-N-methylacetamide
CID 130473847
N-(3-hydroxy-3-phenylpropyl)-N-methylacetamide
CID 59648964
tert-butyl N-methyl-N-(3-methylbutyl)carbamate;propane
CID 163221568
tert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate
CID 91303071
ethyl N-(3-hydroxy-3-phenylpropyl)-N-methylcarbamate
CID 19753336
tert-butyl N-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamate
CID 58790256

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate (CID 139836256) is tert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate is CC(=O)c1ccc(C(O)CCN(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate?
The InChIKey is IPGATTZWQBWZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12(19)13-6-8-14(9-7-13)15(20)10-11-18(5)16(21)22-17(2,3)4/h6-9,15,20H,10-11H2,1-5H3.
What are the key properties of tert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate?
tert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate has a molecular weight of 307.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate is sourced from PubChem (CID 139836256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).