1-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid

C13H23NO5 — CID 66178021

IUPAC1-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCCC1)NCC(O)CO
InChIInChI=1S/C13H23NO5/c15-9-10(16)8-14-11(17)7-13(12(18)19)5-3-1-2-4-6-13/h10,15-16H,1-9H2,(H,14,17)(H,18,19)
InChIKeyQVYZXMLPAKSJMF-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.27
Rot. Bonds6

About 1-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid

1-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid (PubChem CID 66178021) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
PubChem CID66178021
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name1-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCCC1)NCC(O)CO
InChIInChI=1S/C13H23NO5/c15-9-10(16)8-14-11(17)7-13(12(18)19)5-3-1-2-4-6-13/h10,15-16H,1-9H2,(H,14,17)(H,18,19)
InChIKeyQVYZXMLPAKSJMF-UHFFFAOYSA-N
XLogP0.27
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-hydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 54868105
1-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 107151197
1-[2-[2-(dimethylamino)propylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 54913080
1-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 107214925
1-[2-(2-methoxypropylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 102694595
1-[2-(2-ethoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 113477001
1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 60889868
1-[2-oxo-2-(propylamino)ethyl]cyclooctane-1-carboxylic acid
CID 102538298
1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid
CID 43529270
1-[2-[(1-hydroxycyclopentyl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 65108325
1-[2-(6-hydroxyhexylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 107846493
1-[2-oxo-2-(propan-2-ylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529300

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid (CID 66178021) is 1-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCCCC1)NCC(O)CO.
What is the InChIKey of 1-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid?
The InChIKey is QVYZXMLPAKSJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c15-9-10(16)8-14-11(17)7-13(12(18)19)5-3-1-2-4-6-13/h10,15-16H,1-9H2,(H,14,17)(H,18,19).
What are the key properties of 1-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid?
1-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 0.27, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 66178021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).