4-cyclohexyl-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C15H25NO4 — CID 142039620

IUPAC4-cyclohexyl-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)OC(CC1CCCCC1)C(N=C=O)C(=O)O
InChIInChI=1S/C15H25NO4/c1-15(2,3)20-12(13(14(18)19)16-10-17)9-11-7-5-4-6-8-11/h11-13H,4-9H2,1-3H3,(H,18,19)
InChIKeyQPOJHVKIKPUAGB-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.93
Rot. Bonds6

About 4-cyclohexyl-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid

4-cyclohexyl-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 142039620) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-cyclohexyl-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name4-cyclohexyl-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID142039620
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name4-cyclohexyl-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)OC(CC1CCCCC1)C(N=C=O)C(=O)O
InChIInChI=1S/C15H25NO4/c1-15(2,3)20-12(13(14(18)19)16-10-17)9-11-7-5-4-6-8-11/h11-13H,4-9H2,1-3H3,(H,18,19)
InChIKeyQPOJHVKIKPUAGB-UHFFFAOYSA-N
XLogP2.93
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220
(2-fluoro-2-isocyanatoethyl)cyclohexane
CID 105434745
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid
CID 143738925
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
2-amino-3-cyclohexylpropanoic acid;2-amino-4,4-dimethylpentanoic acid
CID 175070006
(2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 154154666
2-(aminomethyl)-3-(cyclohexylmethyl)pentanoic acid
CID 69268124
bis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate
CID 22241893
(3R)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 20814414
(2R,3R)-3-[(2R)-2-aminopropoxy]-4-cyclohexyl-2-methylbutanoic acid;lawrencium
CID 155693461
(2S)-2-bromo-3-cyclohexylpropanoic acid
CID 58736783

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of 4-cyclohexyl-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 142039620) is 4-cyclohexyl-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for 4-cyclohexyl-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for 4-cyclohexyl-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid is CC(C)(C)OC(CC1CCCCC1)C(N=C=O)C(=O)O.
What is the InChIKey of 4-cyclohexyl-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is QPOJHVKIKPUAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-15(2,3)20-12(13(14(18)19)16-10-17)9-11-7-5-4-6-8-11/h11-13H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 4-cyclohexyl-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
4-cyclohexyl-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 283.37 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 142039620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).