2-(3-tert-butylazetidin-1-yl)acetic acid

C9H17NO2 — CID 79687035

IUPAC2-(3-tert-butylazetidin-1-yl)acetic acid
SMILESCC(C)(C)C1CN(CC(=O)O)C1
InChIInChI=1S/C9H17NO2/c1-9(2,3)7-4-10(5-7)6-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyKCJJHRWUBHBHQG-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.05
Rot. Bonds2

About 2-(3-tert-butylazetidin-1-yl)acetic acid

2-(3-tert-butylazetidin-1-yl)acetic acid (PubChem CID 79687035) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-(3-tert-butylazetidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-tert-butylazetidin-1-yl)acetic acid
PubChem CID79687035
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-(3-tert-butylazetidin-1-yl)acetic acid
SMILESCC(C)(C)C1CN(CC(=O)O)C1
InChIInChI=1S/C9H17NO2/c1-9(2,3)7-4-10(5-7)6-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyKCJJHRWUBHBHQG-UHFFFAOYSA-N
XLogP1.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylazetidin-1-yl)acetic acid?
The IUPAC name of 2-(3-tert-butylazetidin-1-yl)acetic acid (CID 79687035) is 2-(3-tert-butylazetidin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-tert-butylazetidin-1-yl)acetic acid?
The canonical SMILES for 2-(3-tert-butylazetidin-1-yl)acetic acid is CC(C)(C)C1CN(CC(=O)O)C1.
What is the InChIKey of 2-(3-tert-butylazetidin-1-yl)acetic acid?
The InChIKey is KCJJHRWUBHBHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2,3)7-4-10(5-7)6-8(11)12/h7H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 2-(3-tert-butylazetidin-1-yl)acetic acid?
2-(3-tert-butylazetidin-1-yl)acetic acid has a molecular weight of 171.24 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylazetidin-1-yl)acetic acid is sourced from PubChem (CID 79687035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).