methyl (2S)-3-hydroxy-2-isocyanatobutanoate

C6H9NO4 — CID 88576640

IUPACmethyl (2S)-3-hydroxy-2-isocyanatobutanoate
SMILESCOC(=O)[C@@H](N=C=O)C(C)O
InChIInChI=1S/C6H9NO4/c1-4(9)5(7-3-8)6(10)11-2/h4-5,9H,1-2H3/t4?,5-/m0/s1
InChIKeyBWLFSUPGKJVBPQ-AKGZTFGVSA-N
MW159.14 g/mol
LogP-0.76
Rot. Bonds3

About methyl (2S)-3-hydroxy-2-isocyanatobutanoate

methyl (2S)-3-hydroxy-2-isocyanatobutanoate (PubChem CID 88576640) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-isocyanatobutanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-isocyanatobutanoate
PubChem CID88576640
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Namemethyl (2S)-3-hydroxy-2-isocyanatobutanoate
SMILESCOC(=O)[C@@H](N=C=O)C(C)O
InChIInChI=1S/C6H9NO4/c1-4(9)5(7-3-8)6(10)11-2/h4-5,9H,1-2H3/t4?,5-/m0/s1
InChIKeyBWLFSUPGKJVBPQ-AKGZTFGVSA-N
XLogP-0.76
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-isothiocyanato-3-methylbutanoate
CID 7160616
ethyl (2S,3S)-2-isocyanato-3-methylpentanoate
CID 28505664
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl 2-isocyanatohexanoate
CID 22163534
methyl (2S)-2-hydroxypropanoate;hydrochloride
CID 88631623
methyl 2-hydroxypropanoate;hydrochloride
CID 87417627
methanol;methyl 2-hydroxypropanoate
CID 157321309
alumane;methyl 2-butanoyl-3-oxohexanoate
CID 173089546
methyl (2R)-2-isothiocyanatopropanoate
CID 7131461
tert-butyl (2R)-2-isocyanato-3-methylpentanoate
CID 134987982
butyl 2-isocyanato-3-methylbutanoate
CID 89171487
methyl (2S)-2-isocyanatooctanoate
CID 145435405

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-isocyanatobutanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-isocyanatobutanoate (CID 88576640) is methyl (2S)-3-hydroxy-2-isocyanatobutanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-isocyanatobutanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-isocyanatobutanoate is COC(=O)[C@@H](N=C=O)C(C)O.
What is the InChIKey of methyl (2S)-3-hydroxy-2-isocyanatobutanoate?
The InChIKey is BWLFSUPGKJVBPQ-AKGZTFGVSA-N. The full InChI is InChI=1S/C6H9NO4/c1-4(9)5(7-3-8)6(10)11-2/h4-5,9H,1-2H3/t4?,5-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-isocyanatobutanoate?
methyl (2S)-3-hydroxy-2-isocyanatobutanoate has a molecular weight of 159.14 g/mol, XLogP of -0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-isocyanatobutanoate is sourced from PubChem (CID 88576640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).