(2R)-2-isocyanato-4,4-dimethylpentanoic acid

C8H13NO3 — CID 87772661

IUPAC(2R)-2-isocyanato-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C[C@@H](N=C=O)C(=O)O
InChIInChI=1S/C8H13NO3/c1-8(2,3)4-6(7(11)12)9-5-10/h6H,4H2,1-3H3,(H,11,12)/t6-/m1/s1
InChIKeyZBXVKYVZYRMGHT-ZCFIWIBFSA-N
MW171.20 g/mol
LogP1.21
Rot. Bonds3

About (2R)-2-isocyanato-4,4-dimethylpentanoic acid

(2R)-2-isocyanato-4,4-dimethylpentanoic acid (PubChem CID 87772661) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (2R)-2-isocyanato-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-isocyanato-4,4-dimethylpentanoic acid
PubChem CID87772661
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(2R)-2-isocyanato-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C[C@@H](N=C=O)C(=O)O
InChIInChI=1S/C8H13NO3/c1-8(2,3)4-6(7(11)12)9-5-10/h6H,4H2,1-3H3,(H,11,12)/t6-/m1/s1
InChIKeyZBXVKYVZYRMGHT-ZCFIWIBFSA-N
XLogP1.21
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-isocyanatobutanedioic acid
CID 18517516
2-isocyanato-4-methylheptanoic acid
CID 53411176
2-isocyanato-4-methylsulfanylhexanoic acid
CID 57037762
4,4-dimethyl-2-(oxoboranylmethylideneamino)pentanoic acid
CID 20825454
4,4-dimethyl-2-(trifluoromethyl)pentanoic acid
CID 58559804
2-(2,2-dimethylpropyl)-3-methylbutanedioic acid;pentadecakis(yttrium)
CID 161214648
azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid
CID 174638441
2-cyano-4,4-dimethylpentanoic acid
CID 14883541
2-amino-4,4-dimethylpentanoic acid;chloromethane
CID 175588190
2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid
CID 151564398
3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 88922667
4-tert-butyl-2,2,6,6-tetramethylheptan-3-one
CID 157168171

Frequently Asked Questions

What is the IUPAC name of (2R)-2-isocyanato-4,4-dimethylpentanoic acid?
The IUPAC name of (2R)-2-isocyanato-4,4-dimethylpentanoic acid (CID 87772661) is (2R)-2-isocyanato-4,4-dimethylpentanoic acid.
What is the SMILES notation for (2R)-2-isocyanato-4,4-dimethylpentanoic acid?
The canonical SMILES for (2R)-2-isocyanato-4,4-dimethylpentanoic acid is CC(C)(C)C[C@@H](N=C=O)C(=O)O.
What is the InChIKey of (2R)-2-isocyanato-4,4-dimethylpentanoic acid?
The InChIKey is ZBXVKYVZYRMGHT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2,3)4-6(7(11)12)9-5-10/h6H,4H2,1-3H3,(H,11,12)/t6-/m1/s1.
What are the key properties of (2R)-2-isocyanato-4,4-dimethylpentanoic acid?
(2R)-2-isocyanato-4,4-dimethylpentanoic acid has a molecular weight of 171.20 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-isocyanato-4,4-dimethylpentanoic acid is sourced from PubChem (CID 87772661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).