methyl 2-[(5-chloro-2-iodobenzoyl)-propan-2-ylamino]acetate

C13H15ClINO3 — CID 113223737

IUPACmethyl 2-[(5-chloro-2-iodobenzoyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)c1cc(Cl)ccc1I)C(C)C
InChIInChI=1S/C13H15ClINO3/c1-8(2)16(7-12(17)19-3)13(18)10-6-9(14)4-5-11(10)15/h4-6,8H,7H2,1-3H3
InChIKeyDKRBTWMHCTUJOT-UHFFFAOYSA-N
MW395.62 g/mol
LogP2.97
Rot. Bonds4

About methyl 2-[(5-chloro-2-iodobenzoyl)-propan-2-ylamino]acetate

methyl 2-[(5-chloro-2-iodobenzoyl)-propan-2-ylamino]acetate (PubChem CID 113223737) has the molecular formula C13H15ClINO3 and a molecular weight of 395.62 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-iodobenzoyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-iodobenzoyl)-propan-2-ylamino]acetate
PubChem CID113223737
Molecular FormulaC13H15ClINO3
Molecular Weight395.62 g/mol
Exact Mass394.98
IUPAC Namemethyl 2-[(5-chloro-2-iodobenzoyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)c1cc(Cl)ccc1I)C(C)C
InChIInChI=1S/C13H15ClINO3/c1-8(2)16(7-12(17)19-3)13(18)10-6-9(14)4-5-11(10)15/h4-6,8H,7H2,1-3H3
InChIKeyDKRBTWMHCTUJOT-UHFFFAOYSA-N
XLogP2.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.62
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate
CID 54941937
methyl 2-[(5-chloro-2-iodobenzoyl)amino]acetate
CID 47190528
methyl 2-[(6-chloro-2H-chromene-3-carbonyl)-propan-2-ylamino]acetate
CID 78884644
methyl 2-[(5-amino-2,3-dichlorobenzoyl)-propan-2-ylamino]acetate
CID 107184293
methyl 2-[(2,6-dichlorobenzoyl)-propan-2-ylamino]acetate
CID 55005992
methyl 2-[(4-chloro-3-fluorobenzoyl)-propan-2-ylamino]acetate
CID 103876685
4-chloro-N-ethyl-2-iodo-N-propan-2-ylbenzamide
CID 121012728
5-chloro-2-iodo-N-(2-methoxypropyl)benzamide
CID 102795252
methyl 2-[(3-chloro-4-methylbenzoyl)-propan-2-ylamino]acetate
CID 63195216
methyl 2-[(2-hydroxy-5-methoxybenzoyl)-propan-2-ylamino]acetate
CID 60779348
methyl 2-[(5-fluoro-2-methylbenzoyl)-propan-2-ylamino]acetate
CID 60779527
methyl 2-[(2-bromofuran-3-carbonyl)-propan-2-ylamino]acetate
CID 106853479

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2-iodobenzoyl)-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(5-chloro-2-iodobenzoyl)-propan-2-ylamino]acetate (CID 113223737) is methyl 2-[(5-chloro-2-iodobenzoyl)-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(5-chloro-2-iodobenzoyl)-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(5-chloro-2-iodobenzoyl)-propan-2-ylamino]acetate is COC(=O)CN(C(=O)c1cc(Cl)ccc1I)C(C)C.
What is the InChIKey of methyl 2-[(5-chloro-2-iodobenzoyl)-propan-2-ylamino]acetate?
The InChIKey is DKRBTWMHCTUJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClINO3/c1-8(2)16(7-12(17)19-3)13(18)10-6-9(14)4-5-11(10)15/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 2-[(5-chloro-2-iodobenzoyl)-propan-2-ylamino]acetate?
methyl 2-[(5-chloro-2-iodobenzoyl)-propan-2-ylamino]acetate has a molecular weight of 395.62 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-iodobenzoyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 113223737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).