1-[1-amino-2-(1-butanoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid

C15H25NO6 — CID 69151717

IUPAC1-[1-amino-2-(1-butanoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCCCC(=O)OC(C)OC(=O)C(N)C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H25NO6/c1-3-7-11(17)21-10(2)22-13(18)12(16)15(14(19)20)8-5-4-6-9-15/h10,12H,3-9,16H2,1-2H3,(H,19,20)
InChIKeyZODBLFRZFGKYQU-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.58
Rot. Bonds7

About 1-[1-amino-2-(1-butanoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[1-amino-2-(1-butanoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 69151717) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[1-amino-2-(1-butanoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-amino-2-(1-butanoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID69151717
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name1-[1-amino-2-(1-butanoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCCCC(=O)OC(C)OC(=O)C(N)C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H25NO6/c1-3-7-11(17)21-10(2)22-13(18)12(16)15(14(19)20)8-5-4-6-9-15/h10,12H,3-9,16H2,1-2H3,(H,19,20)
InChIKeyZODBLFRZFGKYQU-UHFFFAOYSA-N
XLogP1.58
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 67294321
1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 69152019
1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 69150420
2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 10132201
1-aminopropyl butanoate
CID 174612990
12-butanoyloxy-11-(1-butanoyloxyethoxycarbonyl)tridecanoic acid
CID 87663296
1-formyloxyethyl butanoate
CID 54235883
1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid
CID 56985098
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-butanoyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 153317777
CID 174077427
CID 174077427
1-bromoethyl butanoate
CID 21202083
1-(1,3-diamino-3-oxopropyl)cyclobutane-1-carboxylic acid
CID 66978046

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-2-(1-butanoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[1-amino-2-(1-butanoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 69151717) is 1-[1-amino-2-(1-butanoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[1-amino-2-(1-butanoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[1-amino-2-(1-butanoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid is CCCC(=O)OC(C)OC(=O)C(N)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[1-amino-2-(1-butanoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZODBLFRZFGKYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6/c1-3-7-11(17)21-10(2)22-13(18)12(16)15(14(19)20)8-5-4-6-9-15/h10,12H,3-9,16H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-amino-2-(1-butanoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[1-amino-2-(1-butanoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-2-(1-butanoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69151717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).