ethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate

C10H17NO4 — CID 134915860

IUPACethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCCOC(=O)[C@H](COC(C)(C)C)N=C=O
InChIInChI=1S/C10H17NO4/c1-5-14-9(13)8(11-7-12)6-15-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyUAJNDZABFLIFIN-QMMMGPOBSA-N
MW215.25 g/mol
LogP1.07
Rot. Bonds5

About ethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate

ethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 134915860) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID134915860
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nameethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCCOC(=O)[C@H](COC(C)(C)C)N=C=O
InChIInChI=1S/C10H17NO4/c1-5-14-9(13)8(11-7-12)6-15-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyUAJNDZABFLIFIN-QMMMGPOBSA-N
XLogP1.07
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.07
H-Bond Donors ≤ 50
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 (S)-(+)-2-Isocyanato-3-tert-butoxypropionate
CID 7019166
tert-butyl (2S)-3-(tert-butoxy)-2-isothiocyanatopropanoate
CID 178200102
Diethyl 2-isocyanatopropanedioate
CID 101900714
3-tert-Butoxy-2-isocyanatopropionic acid methylester
CID 2757243
Diethyl 2-(1-ethoxyethylideneamino)propanedioate
CID 11481965
methyl (3R)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 20681579
(2S)-3-(tert-butoxy)-2-isocyanatopropanoic acid
CID 20681596
2-Isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 22744655
Diethyl 2-(methoxymethylideneamino)propanedioate
CID 44248749
methyl (2S)-2-isocyanato-3-methoxypropanoate
CID 54539579
Methyl 2-isocyanato-3-methoxypropanoate
CID 57068447
2-Isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 88209766

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of ethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 134915860) is ethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for ethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for ethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate is CCOC(=O)[C@H](COC(C)(C)C)N=C=O.
What is the InChIKey of ethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is UAJNDZABFLIFIN-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO4/c1-5-14-9(13)8(11-7-12)6-15-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate?
ethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 215.25 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 134915860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).