2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid

C13H14ClNO4 — CID 64616505

IUPAC2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2cc(Cl)c3c(c2)OCO3)C1
InChIInChI=1S/C13H14ClNO4/c14-10-1-8(2-11-13(10)19-7-18-11)4-15-5-9(6-15)3-12(16)17/h1-2,9H,3-7H2,(H,16,17)
InChIKeyHPKKDNSKGAJJJN-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.98
Rot. Bonds4

About 2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid

2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid (PubChem CID 64616505) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid
PubChem CID64616505
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2cc(Cl)c3c(c2)OCO3)C1
InChIInChI=1S/C13H14ClNO4/c14-10-1-8(2-11-13(10)19-7-18-11)4-15-5-9(6-15)3-12(16)17/h1-2,9H,3-7H2,(H,16,17)
InChIKeyHPKKDNSKGAJJJN-UHFFFAOYSA-N
XLogP1.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-amine
CID 65250202
2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid
CID 129489197
2-[1-[(3,4-dichlorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64617121
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine
CID 103576615
2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid
CID 116683956
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid
CID 54945077
2-[(2R)-4-(7-chloro-1,3-benzodioxole-5-carbonyl)morpholin-2-yl]acetic acid
CID 125118675
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde
CID 62656619
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid
CID 43440847
2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65069785
1-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]imidazolidin-2-one
CID 56796821

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid (CID 64616505) is 2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(Cc2cc(Cl)c3c(c2)OCO3)C1.
What is the InChIKey of 2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid?
The InChIKey is HPKKDNSKGAJJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c14-10-1-8(2-11-13(10)19-7-18-11)4-15-5-9(6-15)3-12(16)17/h1-2,9H,3-7H2,(H,16,17).
What are the key properties of 2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid?
2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid has a molecular weight of 283.71 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64616505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).