2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid

C14H18ClNO4 — CID 60839136

IUPAC2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H18ClNO4/c1-9(2)16(8-13(17)18)7-10-5-11(15)14-12(6-10)19-3-4-20-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyZQMGCFGUFQCERW-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.41
Rot. Bonds5

About 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid (PubChem CID 60839136) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
PubChem CID60839136
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H18ClNO4/c1-9(2)16(8-13(17)18)7-10-5-11(15)14-12(6-10)19-3-4-20-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyZQMGCFGUFQCERW-UHFFFAOYSA-N
XLogP2.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate
CID 62027394
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate
CID 62027762
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656778
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid
CID 120511070
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid
CID 93303357
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 92752487
2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide
CID 87018043
2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043927
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-methylamino]ethanol
CID 60684036
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43402374

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid (CID 60839136) is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)Cc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid?
The InChIKey is ZQMGCFGUFQCERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-9(2)16(8-13(17)18)7-10-5-11(15)14-12(6-10)19-3-4-20-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid?
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid has a molecular weight of 299.75 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60839136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).