(2S)-2-cyclohexyl-2-isocyanatopropanoic acid

C10H15NO3 — CID 87195547

IUPAC(2S)-2-cyclohexyl-2-isocyanatopropanoic acid
SMILESC[C@@](N=C=O)(C(=O)O)C1CCCCC1
InChIInChI=1S/C10H15NO3/c1-10(9(13)14,11-7-12)8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyAKJWSJKTCNNQHZ-JTQLQIEISA-N
MW197.23 g/mol
LogP1.75
Rot. Bonds3

About (2S)-2-cyclohexyl-2-isocyanatopropanoic acid

(2S)-2-cyclohexyl-2-isocyanatopropanoic acid (PubChem CID 87195547) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-isocyanatopropanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-isocyanatopropanoic acid
PubChem CID87195547
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(2S)-2-cyclohexyl-2-isocyanatopropanoic acid
SMILESC[C@@](N=C=O)(C(=O)O)C1CCCCC1
InChIInChI=1S/C10H15NO3/c1-10(9(13)14,11-7-12)8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyAKJWSJKTCNNQHZ-JTQLQIEISA-N
XLogP1.75
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.75
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-isocyanatopropanoic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-isocyanatopropanoic acid (CID 87195547) is (2S)-2-cyclohexyl-2-isocyanatopropanoic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-isocyanatopropanoic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-isocyanatopropanoic acid is C[C@@](N=C=O)(C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-2-isocyanatopropanoic acid?
The InChIKey is AKJWSJKTCNNQHZ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H15NO3/c1-10(9(13)14,11-7-12)8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-isocyanatopropanoic acid?
(2S)-2-cyclohexyl-2-isocyanatopropanoic acid has a molecular weight of 197.23 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-isocyanatopropanoic acid is sourced from PubChem (CID 87195547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).