2-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethoxy]acetic acid

C11H19NO5 — CID 107404019

IUPAC2-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethoxy]acetic acid
SMILESCC1(O)CCCN(C(=O)COCC(=O)O)CC1
InChIInChI=1S/C11H19NO5/c1-11(16)3-2-5-12(6-4-11)9(13)7-17-8-10(14)15/h16H,2-8H2,1H3,(H,14,15)
InChIKeyVBNMPMQYFMVHTP-UHFFFAOYSA-N
MW245.27 g/mol
LogP-0.15
Rot. Bonds4

About 2-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethoxy]acetic acid

2-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethoxy]acetic acid (PubChem CID 107404019) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 2-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethoxy]acetic acid
PubChem CID107404019
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name2-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethoxy]acetic acid
SMILESCC1(O)CCCN(C(=O)COCC(=O)O)CC1
InChIInChI=1S/C11H19NO5/c1-11(16)3-2-5-12(6-4-11)9(13)7-17-8-10(14)15/h16H,2-8H2,1H3,(H,14,15)
InChIKeyVBNMPMQYFMVHTP-UHFFFAOYSA-N
XLogP-0.15
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-6-hydroxy-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazepane-2-carboxylic acid
CID 175611868
2-[1-[(2-Methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-oxoacetic acid
CID 175786747
(2S,6S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid
CID 176059189
(2S,6R)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid
CID 176825518
6-Hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid
CID 177369974
2-[2-(4-Methylazepan-1-yl)-2-oxoethoxy]acetic acid
CID 63622608
2-[2-Oxo-2-(4-propan-2-ylazepan-1-yl)ethoxy]acetic acid
CID 64352173
2-[2-Oxo-2-(4-propylazepan-1-yl)ethoxy]acetic acid
CID 64353537
2-[2-(4-Ethylazepan-1-yl)-2-oxoethoxy]acetic acid
CID 64353729
2-[2-(4-Tert-butylazepan-1-yl)-2-oxoethoxy]acetic acid
CID 64353929
2-[2-(4,4-Dimethylazepan-1-yl)-2-oxoethoxy]acetic acid
CID 65283679
2-[2-(4-Hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]acetic acid
CID 81097081

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethoxy]acetic acid (CID 107404019) is 2-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethoxy]acetic acid is CC1(O)CCCN(C(=O)COCC(=O)O)CC1.
What is the InChIKey of 2-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethoxy]acetic acid?
The InChIKey is VBNMPMQYFMVHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-11(16)3-2-5-12(6-4-11)9(13)7-17-8-10(14)15/h16H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethoxy]acetic acid?
2-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethoxy]acetic acid has a molecular weight of 245.27 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 107404019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).