1-methyl-2-(pent-4-ynylcarbamoylamino)cyclopentane-1-carboxylic acid

C13H20N2O3 — CID 106222835

IUPAC1-methyl-2-(pent-4-ynylcarbamoylamino)cyclopentane-1-carboxylic acid
SMILESC#CCCCNC(=O)NC1CCCC1(C)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-3-4-5-9-14-12(18)15-10-7-6-8-13(10,2)11(16)17/h1,10H,4-9H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyOSSDXEKTVBDQIC-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.34
Rot. Bonds5

About 1-methyl-2-(pent-4-ynylcarbamoylamino)cyclopentane-1-carboxylic acid

1-methyl-2-(pent-4-ynylcarbamoylamino)cyclopentane-1-carboxylic acid (PubChem CID 106222835) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-methyl-2-(pent-4-ynylcarbamoylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(pent-4-ynylcarbamoylamino)cyclopentane-1-carboxylic acid
PubChem CID106222835
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-methyl-2-(pent-4-ynylcarbamoylamino)cyclopentane-1-carboxylic acid
SMILESC#CCCCNC(=O)NC1CCCC1(C)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-3-4-5-9-14-12(18)15-10-7-6-8-13(10,2)11(16)17/h1,10H,4-9H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyOSSDXEKTVBDQIC-UHFFFAOYSA-N
XLogP1.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-acetamidoethylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 82762512
2-[(3-amino-3-oxopropyl)carbamoylamino]-1-methylcyclopentane-1-carboxylic acid
CID 82762583
2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-1-methylcyclopentane-1-carboxylic acid
CID 82764534
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-1-methylcyclopentane-1-carboxylic acid
CID 105419635
1-methyl-2-(3-methylbut-2-enylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106191575
2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-1-methylcyclopentane-1-carboxylic acid
CID 106341128
1-methyl-2-(2-methylbutylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 82765071
2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 106232592
2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-1-methylcyclopentane-1-carboxylic acid
CID 82763720
2-(2-methoxypropylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 102699709
2-(2-ethylhexylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 107817457
2-(carbamoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 82762898

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(pent-4-ynylcarbamoylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-(pent-4-ynylcarbamoylamino)cyclopentane-1-carboxylic acid (CID 106222835) is 1-methyl-2-(pent-4-ynylcarbamoylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(pent-4-ynylcarbamoylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-(pent-4-ynylcarbamoylamino)cyclopentane-1-carboxylic acid is C#CCCCNC(=O)NC1CCCC1(C)C(=O)O.
What is the InChIKey of 1-methyl-2-(pent-4-ynylcarbamoylamino)cyclopentane-1-carboxylic acid?
The InChIKey is OSSDXEKTVBDQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-4-5-9-14-12(18)15-10-7-6-8-13(10,2)11(16)17/h1,10H,4-9H2,2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 1-methyl-2-(pent-4-ynylcarbamoylamino)cyclopentane-1-carboxylic acid?
1-methyl-2-(pent-4-ynylcarbamoylamino)cyclopentane-1-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(pent-4-ynylcarbamoylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106222835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).