2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid

C13H16N2O3 — CID 64605014

IUPAC2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid
SMILESNCc1ccc(C(=O)N2CC(CC(=O)O)C2)cc1
InChIInChI=1S/C13H16N2O3/c14-6-9-1-3-11(4-2-9)13(18)15-7-10(8-15)5-12(16)17/h1-4,10H,5-8,14H2,(H,16,17)
InChIKeySDFZDFGPZTUKOZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.69
Rot. Bonds4

About 2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid

2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid (PubChem CID 64605014) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid
PubChem CID64605014
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid
SMILESNCc1ccc(C(=O)N2CC(CC(=O)O)C2)cc1
InChIInChI=1S/C13H16N2O3/c14-6-9-1-3-11(4-2-9)13(18)15-7-10(8-15)5-12(16)17/h1-4,10H,5-8,14H2,(H,16,17)
InChIKeySDFZDFGPZTUKOZ-UHFFFAOYSA-N
XLogP0.69
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[4-(2-aminoethyl)benzoyl]azetidin-3-yl]acetic acid
CID 64605400
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
2-[1-(4-hydroxybenzoyl)azetidin-3-yl]acetic acid
CID 64603735
2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid
CID 64604965
[4-(aminomethyl)phenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone;hydrochloride
CID 119328198
2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid
CID 64605420
2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 64603115
2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid
CID 64605804
[4-(aminomethyl)phenyl]-piperidin-1-ylmethanone
CID 7131263
2-[1-[4-[5-(aminomethyl)-2-pyridinyl]benzoyl]piperidin-4-yl]acetic acid
CID 19419554
2-[1-(5-methylfuran-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605801
2-[1-(4-aminobenzoyl)piperidin-3-yl]acetic acid
CID 62690994

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid (CID 64605014) is 2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid is NCc1ccc(C(=O)N2CC(CC(=O)O)C2)cc1.
What is the InChIKey of 2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid?
The InChIKey is SDFZDFGPZTUKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-6-9-1-3-11(4-2-9)13(18)15-7-10(8-15)5-12(16)17/h1-4,10H,5-8,14H2,(H,16,17).
What are the key properties of 2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid?
2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid has a molecular weight of 248.28 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64605014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).