2-[3-(1-aminopropan-2-yl)cyclobutyl]acetic acid;bicyclo[3.1.1]hepta-1(6),2,4-triene

C16H23NO2 — CID 174493122

IUPAC2-[3-(1-aminopropan-2-yl)cyclobutyl]acetic acid;bicyclo[3.1.1]hepta-1(6),2,4-triene
SMILESCC(CN)C1CC(CC(=O)O)C1.c1cc2cc(c1)C2
InChIInChI=1S/C9H17NO2.C7H6/c1-6(5-10)8-2-7(3-8)4-9(11)12;1-2-6-4-7(3-1)5-6/h6-8H,2-5,10H2,1H3,(H,11,12);1-4H,5H2
InChIKeyIXJILELCLKTVFU-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.67
Rot. Bonds4

About 2-[3-(1-aminopropan-2-yl)cyclobutyl]acetic acid;bicyclo[3.1.1]hepta-1(6),2,4-triene

2-[3-(1-aminopropan-2-yl)cyclobutyl]acetic acid;bicyclo[3.1.1]hepta-1(6),2,4-triene (PubChem CID 174493122) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-[3-(1-aminopropan-2-yl)cyclobutyl]acetic acid;bicyclo[3.1.1]hepta-1(6),2,4-triene.

Molecular Properties

Compound Name2-[3-(1-aminopropan-2-yl)cyclobutyl]acetic acid;bicyclo[3.1.1]hepta-1(6),2,4-triene
PubChem CID174493122
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name2-[3-(1-aminopropan-2-yl)cyclobutyl]acetic acid;bicyclo[3.1.1]hepta-1(6),2,4-triene
SMILESCC(CN)C1CC(CC(=O)O)C1.c1cc2cc(c1)C2
InChIInChI=1S/C9H17NO2.C7H6/c1-6(5-10)8-2-7(3-8)4-9(11)12;1-2-6-4-7(3-1)5-6/h6-8H,2-5,10H2,1H3,(H,11,12);1-4H,5H2
InChIKeyIXJILELCLKTVFU-UHFFFAOYSA-N
XLogP2.67
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminopropan-2-yl)cyclobutyl]acetic acid;bicyclo[3.1.1]hepta-1(6),2,4-triene?
The IUPAC name of 2-[3-(1-aminopropan-2-yl)cyclobutyl]acetic acid;bicyclo[3.1.1]hepta-1(6),2,4-triene (CID 174493122) is 2-[3-(1-aminopropan-2-yl)cyclobutyl]acetic acid;bicyclo[3.1.1]hepta-1(6),2,4-triene.
What is the SMILES notation for 2-[3-(1-aminopropan-2-yl)cyclobutyl]acetic acid;bicyclo[3.1.1]hepta-1(6),2,4-triene?
The canonical SMILES for 2-[3-(1-aminopropan-2-yl)cyclobutyl]acetic acid;bicyclo[3.1.1]hepta-1(6),2,4-triene is CC(CN)C1CC(CC(=O)O)C1.c1cc2cc(c1)C2.
What is the InChIKey of 2-[3-(1-aminopropan-2-yl)cyclobutyl]acetic acid;bicyclo[3.1.1]hepta-1(6),2,4-triene?
The InChIKey is IXJILELCLKTVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C7H6/c1-6(5-10)8-2-7(3-8)4-9(11)12;1-2-6-4-7(3-1)5-6/h6-8H,2-5,10H2,1H3,(H,11,12);1-4H,5H2.
What are the key properties of 2-[3-(1-aminopropan-2-yl)cyclobutyl]acetic acid;bicyclo[3.1.1]hepta-1(6),2,4-triene?
2-[3-(1-aminopropan-2-yl)cyclobutyl]acetic acid;bicyclo[3.1.1]hepta-1(6),2,4-triene has a molecular weight of 261.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminopropan-2-yl)cyclobutyl]acetic acid;bicyclo[3.1.1]hepta-1(6),2,4-triene is sourced from PubChem (CID 174493122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).