4-[bis[2-(1-fluorobutoxy)-2-oxoethyl]amino]-4-oxobutanoic acid

C16H25F2NO7 — CID 87222043

IUPAC4-[bis[2-(1-fluorobutoxy)-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCCCC(F)OC(=O)CN(CC(=O)OC(F)CCC)C(=O)CCC(=O)O
InChIInChI=1S/C16H25F2NO7/c1-3-5-11(17)25-15(23)9-19(13(20)7-8-14(21)22)10-16(24)26-12(18)6-4-2/h11-12H,3-10H2,1-2H3,(H,21,22)
InChIKeyNARMFSMIRVYAKE-UHFFFAOYSA-N
MW381.37 g/mol
LogP1.96
Rot. Bonds13

About 4-[bis[2-(1-fluorobutoxy)-2-oxoethyl]amino]-4-oxobutanoic acid

4-[bis[2-(1-fluorobutoxy)-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 87222043) has the molecular formula C16H25F2NO7 and a molecular weight of 381.37 g/mol. Its IUPAC name is 4-[bis[2-(1-fluorobutoxy)-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[bis[2-(1-fluorobutoxy)-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID87222043
Molecular FormulaC16H25F2NO7
Molecular Weight381.37 g/mol
Exact Mass381.16
IUPAC Name4-[bis[2-(1-fluorobutoxy)-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCCCC(F)OC(=O)CN(CC(=O)OC(F)CCC)C(=O)CCC(=O)O
InChIInChI=1S/C16H25F2NO7/c1-3-5-11(17)25-15(23)9-19(13(20)7-8-14(21)22)10-16(24)26-12(18)6-4-2/h11-12H,3-10H2,1-2H3,(H,21,22)
InChIKeyNARMFSMIRVYAKE-UHFFFAOYSA-N
XLogP1.96
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-Ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 54875525
Ethyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
CID 64327506
2-[(4-Ethoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258132
2-[4-Ethoxybutanoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 80365467
2-[4-Methoxybutanoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 80367620
Ethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-oxobutanoate
CID 107478969
1,4,7,10-Tetraoxa-13-azacyclopentadecane-13-butanoic acid, gamma-oxo-
CID 545802
3-[4-Acetyloxybutanoyl(carboxymethyl)amino]propanoic acid
CID 20821781
4-[2-[2-[2-[2-[Butanoyl(methyl)amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid
CID 23377100
4-[2-[2-[2-[2-(Dimethylamino)ethoxy]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid
CID 23377101
4-[Bis(2-methoxyethyl)amino]-4-oxobutanoic acid
CID 43399812
Ethyl 3-(n-((methoxycarbonyl)methyl)-N-methylcarbamoyl)propanoate
CID 43407383

Frequently Asked Questions

What is the IUPAC name of 4-[bis[2-(1-fluorobutoxy)-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[bis[2-(1-fluorobutoxy)-2-oxoethyl]amino]-4-oxobutanoic acid (CID 87222043) is 4-[bis[2-(1-fluorobutoxy)-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[bis[2-(1-fluorobutoxy)-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[bis[2-(1-fluorobutoxy)-2-oxoethyl]amino]-4-oxobutanoic acid is CCCC(F)OC(=O)CN(CC(=O)OC(F)CCC)C(=O)CCC(=O)O.
What is the InChIKey of 4-[bis[2-(1-fluorobutoxy)-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is NARMFSMIRVYAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO7/c1-3-5-11(17)25-15(23)9-19(13(20)7-8-14(21)22)10-16(24)26-12(18)6-4-2/h11-12H,3-10H2,1-2H3,(H,21,22).
What are the key properties of 4-[bis[2-(1-fluorobutoxy)-2-oxoethyl]amino]-4-oxobutanoic acid?
4-[bis[2-(1-fluorobutoxy)-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 381.37 g/mol, XLogP of 1.96, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[2-(1-fluorobutoxy)-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87222043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).