2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid

C13H21NO2 — CID 79287703

IUPAC2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)CC1CCCCCC1
InChIInChI=1S/C13H21NO2/c1-2-9-14(11-13(15)16)10-12-7-5-3-4-6-8-12/h1,12H,3-11H2,(H,15,16)
InChIKeyCCFTYJHPTKECSA-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.98
Rot. Bonds5

About 2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid

2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid (PubChem CID 79287703) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid
PubChem CID79287703
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)CC1CCCCCC1
InChIInChI=1S/C13H21NO2/c1-2-9-14(11-13(15)16)10-12-7-5-3-4-6-8-12/h1,12H,3-11H2,(H,15,16)
InChIKeyCCFTYJHPTKECSA-UHFFFAOYSA-N
XLogP1.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-amino-2-oxoethyl)-(cyclobutylmethyl)amino]acetic acid
CID 107440783
2-[[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79283995
2-[[cyclopropylmethyl(ethyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79284715
2-[cyclohexylsulfonyl(prop-2-ynyl)amino]acetic acid
CID 79275142
2-[cyclopentyl(cyclopentylmethyl)amino]acetic acid
CID 61342644
3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid
CID 82330647
1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea
CID 115549872
2-[(1-hydroxycyclopentyl)methyl-prop-2-ynylamino]acetic acid
CID 79284874
2-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79273289
2-[cyclobutylmethyl(2-methoxyethyl)amino]acetic acid
CID 65457394
2-[benzyl(cyclobutylmethyl)amino]acetic acid
CID 119134931
2-[[cyclopentylmethyl(methyl)carbamoyl]-methylamino]acetic acid
CID 63656971

Frequently Asked Questions

What is the IUPAC name of 2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid?
The IUPAC name of 2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid (CID 79287703) is 2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid.
What is the SMILES notation for 2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid?
The canonical SMILES for 2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid is C#CCN(CC(=O)O)CC1CCCCCC1.
What is the InChIKey of 2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid?
The InChIKey is CCFTYJHPTKECSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-9-14(11-13(15)16)10-12-7-5-3-4-6-8-12/h1,12H,3-11H2,(H,15,16).
What are the key properties of 2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid?
2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid has a molecular weight of 223.32 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid is sourced from PubChem (CID 79287703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).