methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate

C15H18ClNO4 — CID 60779368

IUPACmethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)C1Cc2cc(Cl)ccc2O1)C(C)C
InChIInChI=1S/C15H18ClNO4/c1-9(2)17(8-14(18)20-3)15(19)13-7-10-6-11(16)4-5-12(10)21-13/h4-6,9,13H,7-8H2,1-3H3
InChIKeyDLZRJQLUYGCEAG-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.05
Rot. Bonds4

About methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate

methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate (PubChem CID 60779368) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate
PubChem CID60779368
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Namemethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)C1Cc2cc(Cl)ccc2O1)C(C)C
InChIInChI=1S/C15H18ClNO4/c1-9(2)17(8-14(18)20-3)15(19)13-7-10-6-11(16)4-5-12(10)21-13/h4-6,9,13H,7-8H2,1-3H3
InChIKeyDLZRJQLUYGCEAG-UHFFFAOYSA-N
XLogP2.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
(2S)-N-(2-amino-2-oxoethyl)-5-chloro-N-cyclopentyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95580315
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676584
5-chloro-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 46442210
methyl 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)acetate
CID 102198272
(2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95157077
5-chloro-N-(cyclohexylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 24679615
methyl 2-[(6-chloro-2H-chromene-3-carbonyl)-propan-2-ylamino]acetate
CID 78884644
2-[2,3-dihydro-1-benzofuran-2-carbonyl(propan-2-yl)amino]acetic acid
CID 60831340
5-chloro-N-cyclopropyl-N-(2-hydroxyethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43577374
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid
CID 66362741

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate (CID 60779368) is methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate is COC(=O)CN(C(=O)C1Cc2cc(Cl)ccc2O1)C(C)C.
What is the InChIKey of methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate?
The InChIKey is DLZRJQLUYGCEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-9(2)17(8-14(18)20-3)15(19)13-7-10-6-11(16)4-5-12(10)21-13/h4-6,9,13H,7-8H2,1-3H3.
What are the key properties of methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate?
methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate has a molecular weight of 311.77 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 60779368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).