2,4,4-trimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylic acid

C12H19NO2 — CID 106663396

IUPAC2,4,4-trimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylic acid
SMILESC#CCNC1(C(=O)O)CC(C)(C)CC1C
InChIInChI=1S/C12H19NO2/c1-5-6-13-12(10(14)15)8-11(3,4)7-9(12)2/h1,9,13H,6-8H2,2-4H3,(H,14,15)
InChIKeyYWAHAIJUSKNCPD-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.49
Rot. Bonds3

About 2,4,4-trimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylic acid

2,4,4-trimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylic acid (PubChem CID 106663396) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2,4,4-trimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2,4,4-trimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylic acid
PubChem CID106663396
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2,4,4-trimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylic acid
SMILESC#CCNC1(C(=O)O)CC(C)(C)CC1C
InChIInChI=1S/C12H19NO2/c1-5-6-13-12(10(14)15)8-11(3,4)7-9(12)2/h1,9,13H,6-8H2,2-4H3,(H,14,15)
InChIKeyYWAHAIJUSKNCPD-UHFFFAOYSA-N
XLogP1.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.49
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 2,4,4-trimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 2,4,4-trimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylic acid (CID 106663396) is 2,4,4-trimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2,4,4-trimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2,4,4-trimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylic acid is C#CCNC1(C(=O)O)CC(C)(C)CC1C.
What is the InChIKey of 2,4,4-trimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylic acid?
The InChIKey is YWAHAIJUSKNCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-6-13-12(10(14)15)8-11(3,4)7-9(12)2/h1,9,13H,6-8H2,2-4H3,(H,14,15).
What are the key properties of 2,4,4-trimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylic acid?
2,4,4-trimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylic acid has a molecular weight of 209.29 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106663396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).