methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate

C20H36N2O4 — CID 170412054

IUPACmethyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)NC(C(=O)N1CCCC1C)C(C)(C)C
InChIInChI=1S/C20H36N2O4/c1-15-11-10-14-22(15)19(25)18(20(2,3)4)21-16(23)12-8-6-7-9-13-17(24)26-5/h15,18H,6-14H2,1-5H3,(H,21,23)
InChIKeyQWZYQPAVYDZBRF-UHFFFAOYSA-N
MW368.52 g/mol
LogP3.04
Rot. Bonds9

About methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate

methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate (PubChem CID 170412054) has the molecular formula C20H36N2O4 and a molecular weight of 368.52 g/mol. Its IUPAC name is methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate
PubChem CID170412054
Molecular FormulaC20H36N2O4
Molecular Weight368.52 g/mol
Exact Mass368.27
IUPAC Namemethyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)NC(C(=O)N1CCCC1C)C(C)(C)C
InChIInChI=1S/C20H36N2O4/c1-15-11-10-14-22(15)19(25)18(20(2,3)4)21-16(23)12-8-6-7-9-13-17(24)26-5/h15,18H,6-14H2,1-5H3,(H,21,23)
InChIKeyQWZYQPAVYDZBRF-UHFFFAOYSA-N
XLogP3.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate with MolForge

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Related Compounds

7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide
CID 166823528
N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 176699952
N-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-methyldec-9-ynamide
CID 167519604
N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide
CID 146398361
3,3-dimethyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 21057232
2-(ethylamino)-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142517218
cyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate
CID 143102317
N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide
CID 178018651
(2S)-5-methoxy-2-[(2-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107825515
tert-butyl 2-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate
CID 151430695
2-[4-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]acetamide
CID 145261858
methyl N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 145019420

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate?
The IUPAC name of methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate (CID 170412054) is methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate?
The canonical SMILES for methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)NC(C(=O)N1CCCC1C)C(C)(C)C.
What is the InChIKey of methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate?
The InChIKey is QWZYQPAVYDZBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O4/c1-15-11-10-14-22(15)19(25)18(20(2,3)4)21-16(23)12-8-6-7-9-13-17(24)26-5/h15,18H,6-14H2,1-5H3,(H,21,23).
What are the key properties of methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate?
methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate has a molecular weight of 368.52 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate is sourced from PubChem (CID 170412054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).