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

C14H18N2O3 — CID 64605400

IUPAC2-[1-[4-(2-aminoethyl)benzoyl]azetidin-3-yl]acetic acid
SMILESNCCc1ccc(C(=O)N2CC(CC(=O)O)C2)cc1
InChIInChI=1S/C14H18N2O3/c15-6-5-10-1-3-12(4-2-10)14(19)16-8-11(9-16)7-13(17)18/h1-4,11H,5-9,15H2,(H,17,18)
InChIKeyYXTSVRZTCZJWFM-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.73
Rot. Bonds5

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

2-[1-[4-(2-aminoethyl)benzoyl]azetidin-3-yl]acetic acid (PubChem CID 64605400) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[1-[4-(2-aminoethyl)benzoyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(2-aminoethyl)benzoyl]azetidin-3-yl]acetic acid
PubChem CID64605400
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[1-[4-(2-aminoethyl)benzoyl]azetidin-3-yl]acetic acid
SMILESNCCc1ccc(C(=O)N2CC(CC(=O)O)C2)cc1
InChIInChI=1S/C14H18N2O3/c15-6-5-10-1-3-12(4-2-10)14(19)16-8-11(9-16)7-13(17)18/h1-4,11H,5-9,15H2,(H,17,18)
InChIKeyYXTSVRZTCZJWFM-UHFFFAOYSA-N
XLogP0.73
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid
CID 64605014
2-[1-(4-hydroxybenzoyl)azetidin-3-yl]acetic acid
CID 64603735
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
2-[1-[4-[(carbamoylamino)methyl]benzoyl]azetidin-3-yl]acetic acid
CID 64604965
[4-(2-aminoethyl)phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone
CID 153381353
(3R)-1-[4-(2-aminoethyl)benzoyl]piperidine-3-carboxylic acid
CID 81120282
2-[1-(4-aminobenzoyl)piperidin-3-yl]acetic acid
CID 62690994
2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid
CID 64605420
[3-(aminomethyl)azetidin-1-yl]-(4-aminophenyl)methanone
CID 123420430
2-[1-(5-methylfuran-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605801
2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid
CID 64604545
2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 107997929

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-aminoethyl)benzoyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-(2-aminoethyl)benzoyl]azetidin-3-yl]acetic acid (CID 64605400) is 2-[1-[4-(2-aminoethyl)benzoyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(2-aminoethyl)benzoyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(2-aminoethyl)benzoyl]azetidin-3-yl]acetic acid is NCCc1ccc(C(=O)N2CC(CC(=O)O)C2)cc1.
What is the InChIKey of 2-[1-[4-(2-aminoethyl)benzoyl]azetidin-3-yl]acetic acid?
The InChIKey is YXTSVRZTCZJWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c15-6-5-10-1-3-12(4-2-10)14(19)16-8-11(9-16)7-13(17)18/h1-4,11H,5-9,15H2,(H,17,18).
What are the key properties of 2-[1-[4-(2-aminoethyl)benzoyl]azetidin-3-yl]acetic acid?
2-[1-[4-(2-aminoethyl)benzoyl]azetidin-3-yl]acetic acid has a molecular weight of 262.31 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-aminoethyl)benzoyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64605400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).