[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate

C17H13Cl2NO5 — CID 7508281

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13Cl2NO5/c1-9(25-17(22)12-4-2-10(18)6-13(12)19)16(21)20-11-3-5-14-15(7-11)24-8-23-14/h2-7,9H,8H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyTXNYTOOYMRJKJT-VIFPVBQESA-N
MW382.20 g/mol
LogP3.91
Rot. Bonds4

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate (PubChem CID 7508281) has the molecular formula C17H13Cl2NO5 and a molecular weight of 382.20 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
PubChem CID7508281
Molecular FormulaC17H13Cl2NO5
Molecular Weight382.20 g/mol
Exact Mass381.02
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13Cl2NO5/c1-9(25-17(22)12-4-2-10(18)6-13(12)19)16(21)20-11-3-5-14-15(7-11)24-8-23-14/h2-7,9H,8H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyTXNYTOOYMRJKJT-VIFPVBQESA-N
XLogP3.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate with MolForge

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664048
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 42897913
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2544003
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2543999
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 2614805
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508224
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556451
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42968491
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2862496
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611228

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate (CID 7508281) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate is C[C@H](OC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate?
The InChIKey is TXNYTOOYMRJKJT-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13Cl2NO5/c1-9(25-17(22)12-4-2-10(18)6-13(12)19)16(21)20-11-3-5-14-15(7-11)24-8-23-14/h2-7,9H,8H2,1H3,(H,20,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate has a molecular weight of 382.20 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 7508281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).