2-cyclohexyl-2-(3-ethylazetidin-1-yl)acetic acid

C13H23NO2 — CID 79694528

IUPAC2-cyclohexyl-2-(3-ethylazetidin-1-yl)acetic acid
SMILESCCC1CN(C(C(=O)O)C2CCCCC2)C1
InChIInChI=1S/C13H23NO2/c1-2-10-8-14(9-10)12(13(15)16)11-6-4-3-5-7-11/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyTWKZPGPGQIZHRJ-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.36
Rot. Bonds4

About 2-cyclohexyl-2-(3-ethylazetidin-1-yl)acetic acid

2-cyclohexyl-2-(3-ethylazetidin-1-yl)acetic acid (PubChem CID 79694528) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-cyclohexyl-2-(3-ethylazetidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-(3-ethylazetidin-1-yl)acetic acid
PubChem CID79694528
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-cyclohexyl-2-(3-ethylazetidin-1-yl)acetic acid
SMILESCCC1CN(C(C(=O)O)C2CCCCC2)C1
InChIInChI=1S/C13H23NO2/c1-2-10-8-14(9-10)12(13(15)16)11-6-4-3-5-7-11/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyTWKZPGPGQIZHRJ-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(3-ethylazetidin-1-yl)acetic acid?
The IUPAC name of 2-cyclohexyl-2-(3-ethylazetidin-1-yl)acetic acid (CID 79694528) is 2-cyclohexyl-2-(3-ethylazetidin-1-yl)acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-(3-ethylazetidin-1-yl)acetic acid?
The canonical SMILES for 2-cyclohexyl-2-(3-ethylazetidin-1-yl)acetic acid is CCC1CN(C(C(=O)O)C2CCCCC2)C1.
What is the InChIKey of 2-cyclohexyl-2-(3-ethylazetidin-1-yl)acetic acid?
The InChIKey is TWKZPGPGQIZHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-2-10-8-14(9-10)12(13(15)16)11-6-4-3-5-7-11/h10-12H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-cyclohexyl-2-(3-ethylazetidin-1-yl)acetic acid?
2-cyclohexyl-2-(3-ethylazetidin-1-yl)acetic acid has a molecular weight of 225.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(3-ethylazetidin-1-yl)acetic acid is sourced from PubChem (CID 79694528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).