2-(ethoxycarbonylamino)-2-formylbutanoic acid

C8H13NO5 — CID 88803904

IUPAC2-(ethoxycarbonylamino)-2-formylbutanoic acid
SMILESCCOC(=O)NC(C=O)(CC)C(=O)O
InChIInChI=1S/C8H13NO5/c1-3-8(5-10,6(11)12)9-7(13)14-4-2/h5H,3-4H2,1-2H3,(H,9,13)(H,11,12)
InChIKeyKNHRMXKAERSWIZ-UHFFFAOYSA-N
MW203.19 g/mol
LogP0.16
Rot. Bonds5

About 2-(ethoxycarbonylamino)-2-formylbutanoic acid

2-(ethoxycarbonylamino)-2-formylbutanoic acid (PubChem CID 88803904) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is 2-(ethoxycarbonylamino)-2-formylbutanoic acid.

Molecular Properties

Compound Name2-(ethoxycarbonylamino)-2-formylbutanoic acid
PubChem CID88803904
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name2-(ethoxycarbonylamino)-2-formylbutanoic acid
SMILESCCOC(=O)NC(C=O)(CC)C(=O)O
InChIInChI=1S/C8H13NO5/c1-3-8(5-10,6(11)12)9-7(13)14-4-2/h5H,3-4H2,1-2H3,(H,9,13)(H,11,12)
InChIKeyKNHRMXKAERSWIZ-UHFFFAOYSA-N
XLogP0.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethoxycarbonylamino)-2-ethylbutanoic acid
CID 79806785
ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 3573557
ethyl N-(1-amino-2-methylpropan-2-yl)carbamate
CID 63194135
ethyl N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 172727391
ethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
CID 104701642
ethyl N-hydroxycarbamate
CID 11510
ethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate
CID 104701003
ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate
CID 91015345
CID 88818502
CID 88818502
ethyl N-iodocarbamate
CID 21443578
ethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate
CID 87374449
ethyl N-[dimethoxy(phenyl)methyl]carbamate
CID 23117021

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxycarbonylamino)-2-formylbutanoic acid?
The IUPAC name of 2-(ethoxycarbonylamino)-2-formylbutanoic acid (CID 88803904) is 2-(ethoxycarbonylamino)-2-formylbutanoic acid.
What is the SMILES notation for 2-(ethoxycarbonylamino)-2-formylbutanoic acid?
The canonical SMILES for 2-(ethoxycarbonylamino)-2-formylbutanoic acid is CCOC(=O)NC(C=O)(CC)C(=O)O.
What is the InChIKey of 2-(ethoxycarbonylamino)-2-formylbutanoic acid?
The InChIKey is KNHRMXKAERSWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-3-8(5-10,6(11)12)9-7(13)14-4-2/h5H,3-4H2,1-2H3,(H,9,13)(H,11,12).
What are the key properties of 2-(ethoxycarbonylamino)-2-formylbutanoic acid?
2-(ethoxycarbonylamino)-2-formylbutanoic acid has a molecular weight of 203.19 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxycarbonylamino)-2-formylbutanoic acid is sourced from PubChem (CID 88803904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).