methyl 5-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-3-oxopentanoate

C20H29NO6 — CID 175659628

IUPACmethyl 5-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-3-oxopentanoate
SMILESCOC(=O)CC(=O)CCc1cccc(OCCN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H29NO6/c1-20(2,3)27-19(24)21(4)11-12-26-17-8-6-7-15(13-17)9-10-16(22)14-18(23)25-5/h6-8,13H,9-12,14H2,1-5H3
InChIKeyVZJAUKBHTANUTF-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.00
Rot. Bonds9

About methyl 5-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-3-oxopentanoate

methyl 5-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-3-oxopentanoate (PubChem CID 175659628) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is methyl 5-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-3-oxopentanoate
PubChem CID175659628
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Namemethyl 5-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-3-oxopentanoate
SMILESCOC(=O)CC(=O)CCc1cccc(OCCN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H29NO6/c1-20(2,3)27-19(24)21(4)11-12-26-17-8-6-7-15(13-17)9-10-16(22)14-18(23)25-5/h6-8,13H,9-12,14H2,1-5H3
InChIKeyVZJAUKBHTANUTF-UHFFFAOYSA-N
XLogP3.00
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
CID 166174882
tert-butyl N-[2-[4-(chloromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 58870313
tert-butyl N-methyl-N-[2-[3-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]ethyl]carbamate
CID 170714656
[3-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]ethoxy]phenyl] propanoate
CID 90831077
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
tert-butyl N-[2-(4-bromo-3-fluorophenoxy)ethyl]-N-methylcarbamate
CID 139317833
2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid
CID 155669783
methyl 2-[3-[3-(dimethylamino)propoxy]phenyl]acetate
CID 153300961
tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate
CID 69213221
tert-butyl N-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamate
CID 58790256
methyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate
CID 142651252
methyl 5-[3-(3-hydroxypropyl)phenoxy]pentanoate
CID 10400711

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-3-oxopentanoate?
The IUPAC name of methyl 5-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-3-oxopentanoate (CID 175659628) is methyl 5-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-3-oxopentanoate.
What is the SMILES notation for methyl 5-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-3-oxopentanoate?
The canonical SMILES for methyl 5-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-3-oxopentanoate is COC(=O)CC(=O)CCc1cccc(OCCN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 5-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-3-oxopentanoate?
The InChIKey is VZJAUKBHTANUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-20(2,3)27-19(24)21(4)11-12-26-17-8-6-7-15(13-17)9-10-16(22)14-18(23)25-5/h6-8,13H,9-12,14H2,1-5H3.
What are the key properties of methyl 5-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-3-oxopentanoate?
methyl 5-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-3-oxopentanoate has a molecular weight of 379.45 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-3-oxopentanoate is sourced from PubChem (CID 175659628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).