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

C15H20ClNO4 — CID 62027394

IUPACmethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(Cc1cc(Cl)c2c(c1)OCCO2)C(C)C
InChIInChI=1S/C15H20ClNO4/c1-10(2)17(9-14(18)19-3)8-11-6-12(16)15-13(7-11)20-4-5-21-15/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyCZVNYUXDALPPBO-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.49
Rot. Bonds5

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

methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate (PubChem CID 62027394) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate
PubChem CID62027394
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Namemethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(Cc1cc(Cl)c2c(c1)OCCO2)C(C)C
InChIInChI=1S/C15H20ClNO4/c1-10(2)17(9-14(18)19-3)8-11-6-12(16)15-13(7-11)20-4-5-21-15/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyCZVNYUXDALPPBO-UHFFFAOYSA-N
XLogP2.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate 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-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839136
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate
CID 62027762
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid
CID 120511070
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 92752487
methyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-propan-2-ylamino]acetate
CID 102662967
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-acetamido-3-methylbutanoate
CID 42929012
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43402374
(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)methylamino]-N-methylpropanamide
CID 61057618
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide
CID 8970109

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate (CID 62027394) is methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate is COC(=O)CN(Cc1cc(Cl)c2c(c1)OCCO2)C(C)C.
What is the InChIKey of methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate?
The InChIKey is CZVNYUXDALPPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-10(2)17(9-14(18)19-3)8-11-6-12(16)15-13(7-11)20-4-5-21-15/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate?
methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate has a molecular weight of 313.78 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate is sourced from PubChem (CID 62027394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).