2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)azetidin-3-yl]acetic acid

C14H18N2O4 — CID 107142143

IUPAC2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(Nc2ccc3c(c2)OCCCO3)CNC1
InChIInChI=1S/C14H18N2O4/c17-13(18)7-14(8-15-9-14)16-10-2-3-11-12(6-10)20-5-1-4-19-11/h2-3,6,15-16H,1,4-5,7-9H2,(H,17,18)
InChIKeyROQWDQBYONKJPY-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.08
Rot. Bonds4

About 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)azetidin-3-yl]acetic acid

2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)azetidin-3-yl]acetic acid (PubChem CID 107142143) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)azetidin-3-yl]acetic acid
PubChem CID107142143
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(Nc2ccc3c(c2)OCCCO3)CNC1
InChIInChI=1S/C14H18N2O4/c17-13(18)7-14(8-15-9-14)16-10-2-3-11-12(6-10)20-5-1-4-19-11/h2-3,6,15-16H,1,4-5,7-9H2,(H,17,18)
InChIKeyROQWDQBYONKJPY-UHFFFAOYSA-N
XLogP1.08
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)azetidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]azetidin-3-yl]acetic acid
CID 107142172
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid
CID 2809500
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide
CID 79200438
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid
CID 103232399
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid
CID 61181060
(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide
CID 43156032

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)azetidin-3-yl]acetic acid (CID 107142143) is 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)azetidin-3-yl]acetic acid is O=C(O)CC1(Nc2ccc3c(c2)OCCCO3)CNC1.
What is the InChIKey of 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)azetidin-3-yl]acetic acid?
The InChIKey is ROQWDQBYONKJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-13(18)7-14(8-15-9-14)16-10-2-3-11-12(6-10)20-5-1-4-19-11/h2-3,6,15-16H,1,4-5,7-9H2,(H,17,18).
What are the key properties of 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)azetidin-3-yl]acetic acid?
2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)azetidin-3-yl]acetic acid has a molecular weight of 278.31 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)azetidin-3-yl]acetic acid is sourced from PubChem (CID 107142143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).