benzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate

C18H27NO4 — CID 91041823

IUPACbenzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate
SMILESCCC(C)C(CCC(=O)N(C)OC)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-5-14(2)16(11-12-17(20)19(3)22-4)18(21)23-13-15-9-7-6-8-10-15/h6-10,14,16H,5,11-13H2,1-4H3
InChIKeyIEVJZTBRSQMZBJ-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.19
Rot. Bonds9

About benzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate

benzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate (PubChem CID 91041823) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is benzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate
PubChem CID91041823
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namebenzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate
SMILESCCC(C)C(CCC(=O)N(C)OC)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-5-14(2)16(11-12-17(20)19(3)22-4)18(21)23-13-15-9-7-6-8-10-15/h6-10,14,16H,5,11-13H2,1-4H3
InChIKeyIEVJZTBRSQMZBJ-UHFFFAOYSA-N
XLogP3.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 163255717
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CID 10469699
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CID 154682371
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CID 58120009
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
benzyl N-[11-[methoxy(methyl)amino]-11-oxoundecyl]carbamate
CID 59544023
N-methoxy-N-methyl-8-phenylmethoxyoctanamide
CID 169498132
benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate
CID 155059765
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
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benzyl N-[2-hydroxy-4-[methoxy(methyl)amino]-4-oxobutyl]carbamate
CID 172915842

Frequently Asked Questions

What is the IUPAC name of benzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate?
The IUPAC name of benzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate (CID 91041823) is benzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate.
What is the SMILES notation for benzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate?
The canonical SMILES for benzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate is CCC(C)C(CCC(=O)N(C)OC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate?
The InChIKey is IEVJZTBRSQMZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-14(2)16(11-12-17(20)19(3)22-4)18(21)23-13-15-9-7-6-8-10-15/h6-10,14,16H,5,11-13H2,1-4H3.
What are the key properties of benzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate?
benzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate has a molecular weight of 321.42 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate is sourced from PubChem (CID 91041823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).