butan-2-yl 3-(iodoamino)-3-oxopropanoate

C7H12INO3 — CID 170253943

IUPACbutan-2-yl 3-(iodoamino)-3-oxopropanoate
SMILESCCC(C)OC(=O)CC(=O)NI
InChIInChI=1S/C7H12INO3/c1-3-5(2)12-7(11)4-6(10)9-8/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyCZVZXGAEJWPVEL-UHFFFAOYSA-N
MW285.08 g/mol
LogP1.18
Rot. Bonds4

About butan-2-yl 3-(iodoamino)-3-oxopropanoate

butan-2-yl 3-(iodoamino)-3-oxopropanoate (PubChem CID 170253943) has the molecular formula C7H12INO3 and a molecular weight of 285.08 g/mol. Its IUPAC name is butan-2-yl 3-(iodoamino)-3-oxopropanoate.

Molecular Properties

Compound Namebutan-2-yl 3-(iodoamino)-3-oxopropanoate
PubChem CID170253943
Molecular FormulaC7H12INO3
Molecular Weight285.08 g/mol
Exact Mass284.99
IUPAC Namebutan-2-yl 3-(iodoamino)-3-oxopropanoate
SMILESCCC(C)OC(=O)CC(=O)NI
InChIInChI=1S/C7H12INO3/c1-3-5(2)12-7(11)4-6(10)9-8/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyCZVZXGAEJWPVEL-UHFFFAOYSA-N
XLogP1.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.08
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibutan-2-yl 2-oxobutanedioate
CID 90921286
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl 4-chloro-3-oxobutanoate
CID 21149625
dibutan-2-yl octanedioate
CID 593779
butan-2-yl propanoate;sulfur dioxide
CID 159892772
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
butan-2-yl 4-acetyloxy-3-oxobutanoate
CID 57058322
butan-2-yl 4-iodopentanoate
CID 146451457
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
acetylene;butan-2-yl hydrogen carbonate
CID 87851558
butan-2-yl 3-oxopropanoate
CID 91092014
butan-2-yl 2-(dimethylamino)acetate
CID 134215874

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-(iodoamino)-3-oxopropanoate?
The IUPAC name of butan-2-yl 3-(iodoamino)-3-oxopropanoate (CID 170253943) is butan-2-yl 3-(iodoamino)-3-oxopropanoate.
What is the SMILES notation for butan-2-yl 3-(iodoamino)-3-oxopropanoate?
The canonical SMILES for butan-2-yl 3-(iodoamino)-3-oxopropanoate is CCC(C)OC(=O)CC(=O)NI.
What is the InChIKey of butan-2-yl 3-(iodoamino)-3-oxopropanoate?
The InChIKey is CZVZXGAEJWPVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12INO3/c1-3-5(2)12-7(11)4-6(10)9-8/h5H,3-4H2,1-2H3,(H,9,10).
What are the key properties of butan-2-yl 3-(iodoamino)-3-oxopropanoate?
butan-2-yl 3-(iodoamino)-3-oxopropanoate has a molecular weight of 285.08 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-(iodoamino)-3-oxopropanoate is sourced from PubChem (CID 170253943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).