dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

C11H17NO7 — CID 142256779

IUPACdimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCOC(=O)C(C=O)(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H17NO7/c1-10(2,3)19-9(16)12-11(6-13,7(14)17-4)8(15)18-5/h6H,1-5H3,(H,12,16)
InChIKeyFQWDNCQTQMKTFQ-UHFFFAOYSA-N
MW275.26 g/mol
LogP-0.21
Rot. Bonds4

About dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 142256779) has the molecular formula C11H17NO7 and a molecular weight of 275.26 g/mol. Its IUPAC name is dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

Compound Namedimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
PubChem CID142256779
Molecular FormulaC11H17NO7
Molecular Weight275.26 g/mol
Exact Mass275.10
IUPAC Namedimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCOC(=O)C(C=O)(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H17NO7/c1-10(2,3)19-9(16)12-11(6-13,7(14)17-4)8(15)18-5/h6H,1-5H3,(H,12,16)
InChIKeyFQWDNCQTQMKTFQ-UHFFFAOYSA-N
XLogP-0.21
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15853247
tert-butyl N-(2-methyl-1,3-dioxobutan-2-yl)carbamate
CID 59460326
tert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate
CID 71437506
tert-butyl N-(2-cyclopropyl-1-oxopropan-2-yl)carbamate
CID 84723535
methyl (E,2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trimethylstannylbut-3-enoate
CID 24749511
tert-butyl N-(2-methyl-4-oxobutan-2-yl)carbamate
CID 11788901
tert-butyl N-(2,4-dimethyl-1-oxopentan-2-yl)carbamate
CID 84726178
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate
CID 21357710
methyl 2-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 88646273
tert-butyl N-[(2S)-2-methyl-1-oxohexan-2-yl]carbamate
CID 122599124
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate
CID 57372807
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The IUPAC name of dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (CID 142256779) is dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.
What is the SMILES notation for dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The canonical SMILES for dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is COC(=O)C(C=O)(NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The InChIKey is FQWDNCQTQMKTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO7/c1-10(2,3)19-9(16)12-11(6-13,7(14)17-4)8(15)18-5/h6H,1-5H3,(H,12,16).
What are the key properties of dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 275.26 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 142256779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).