2-tert-butyl-1-(prop-2-ynylamino)cyclohexane-1-carboxylic acid

C14H23NO2 — CID 61340120

IUPAC2-tert-butyl-1-(prop-2-ynylamino)cyclohexane-1-carboxylic acid
SMILESC#CCNC1(C(=O)O)CCCCC1C(C)(C)C
InChIInChI=1S/C14H23NO2/c1-5-10-15-14(12(16)17)9-7-6-8-11(14)13(2,3)4/h1,11,15H,6-10H2,2-4H3,(H,16,17)
InChIKeyYZLXNNNZIXSCAJ-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.27
Rot. Bonds3

About 2-tert-butyl-1-(prop-2-ynylamino)cyclohexane-1-carboxylic acid

2-tert-butyl-1-(prop-2-ynylamino)cyclohexane-1-carboxylic acid (PubChem CID 61340120) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-tert-butyl-1-(prop-2-ynylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1-(prop-2-ynylamino)cyclohexane-1-carboxylic acid
PubChem CID61340120
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-tert-butyl-1-(prop-2-ynylamino)cyclohexane-1-carboxylic acid
SMILESC#CCNC1(C(=O)O)CCCCC1C(C)(C)C
InChIInChI=1S/C14H23NO2/c1-5-10-15-14(12(16)17)9-7-6-8-11(14)13(2,3)4/h1,11,15H,6-10H2,2-4H3,(H,16,17)
InChIKeyYZLXNNNZIXSCAJ-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(prop-2-ynylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-1-(prop-2-ynylamino)cyclohexane-1-carboxylic acid (CID 61340120) is 2-tert-butyl-1-(prop-2-ynylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1-(prop-2-ynylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1-(prop-2-ynylamino)cyclohexane-1-carboxylic acid is C#CCNC1(C(=O)O)CCCCC1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-(prop-2-ynylamino)cyclohexane-1-carboxylic acid?
The InChIKey is YZLXNNNZIXSCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-5-10-15-14(12(16)17)9-7-6-8-11(14)13(2,3)4/h1,11,15H,6-10H2,2-4H3,(H,16,17).
What are the key properties of 2-tert-butyl-1-(prop-2-ynylamino)cyclohexane-1-carboxylic acid?
2-tert-butyl-1-(prop-2-ynylamino)cyclohexane-1-carboxylic acid has a molecular weight of 237.34 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(prop-2-ynylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61340120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).