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

C15H18ClNO4 — CID 43656778

IUPAC2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1cc(Cl)c2c(c1)OCCO2)CC1CC1
InChIInChI=1S/C15H18ClNO4/c16-12-5-11(6-13-15(12)21-4-3-20-13)8-17(9-14(18)19)7-10-1-2-10/h5-6,10H,1-4,7-9H2,(H,18,19)
InChIKeyFDZJKLCWDWTAHL-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.41
Rot. Bonds6

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

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid (PubChem CID 43656778) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid
PubChem CID43656778
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1cc(Cl)c2c(c1)OCCO2)CC1CC1
InChIInChI=1S/C15H18ClNO4/c16-12-5-11(6-13-15(12)21-4-3-20-13)8-17(9-14(18)19)7-10-1-2-10/h5-6,10H,1-4,7-9H2,(H,18,19)
InChIKeyFDZJKLCWDWTAHL-UHFFFAOYSA-N
XLogP2.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839136
2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide
CID 87018043
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79262963
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid
CID 54945077
2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 115351288
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-ethylcyclohexyl)acetamide
CID 112816529
2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid
CID 129489197
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopentylacetamide
CID 24630297
2-[benzyl(cyclobutylmethyl)amino]acetic acid
CID 119134931
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol
CID 78964731
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]oxane-4-carboxamide
CID 51284088
3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid
CID 122146332

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid (CID 43656778) is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(Cc1cc(Cl)c2c(c1)OCCO2)CC1CC1.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is FDZJKLCWDWTAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c16-12-5-11(6-13-15(12)21-4-3-20-13)8-17(9-14(18)19)7-10-1-2-10/h5-6,10H,1-4,7-9H2,(H,18,19).
What are the key properties of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid?
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 311.77 g/mol, XLogP of 2.41, 6 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-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 43656778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).