3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate

C12H13Cl2NO4 — CID 175380469

IUPAC3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate
SMILESNC(CCl)(C(=O)OCCl)C(=O)OCc1ccccc1
InChIInChI=1S/C12H13Cl2NO4/c13-7-12(15,11(17)19-8-14)10(16)18-6-9-4-2-1-3-5-9/h1-5H,6-8,15H2
InChIKeyAPABGFMUCJVXEP-UHFFFAOYSA-N
MW306.14 g/mol
LogP1.41
Rot. Bonds6

About 3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate

3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate (PubChem CID 175380469) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.14 g/mol. Its IUPAC name is 3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate
PubChem CID175380469
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.14 g/mol
Exact Mass305.02
IUPAC Name3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate
SMILESNC(CCl)(C(=O)OCCl)C(=O)OCc1ccccc1
InChIInChI=1S/C12H13Cl2NO4/c13-7-12(15,11(17)19-8-14)10(16)18-6-9-4-2-1-3-5-9/h1-5H,6-8,15H2
InChIKeyAPABGFMUCJVXEP-UHFFFAOYSA-N
XLogP1.41
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-amino-2-hydroxypropanoate
CID 67630480
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
CID 175248358
benzyl 2-chloroacetate
CID 8786
benzyl carbonochloridate
CID 10387
benzyl 2,3-diamino-2-phenylpropanoate
CID 57017654
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
CID 68795649
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate?
The IUPAC name of 3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate (CID 175380469) is 3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate is NC(CCl)(C(=O)OCCl)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate?
The InChIKey is APABGFMUCJVXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4/c13-7-12(15,11(17)19-8-14)10(16)18-6-9-4-2-1-3-5-9/h1-5H,6-8,15H2.
What are the key properties of 3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate?
3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate has a molecular weight of 306.14 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate is sourced from PubChem (CID 175380469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).