2-methyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid

C12H18N2O3 — CID 116644863

IUPAC2-methyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC#CCCNC(=O)N1CCCC1(C)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-3-4-5-8-13-11(17)14-9-6-7-12(14,2)10(15)16/h5-9H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyMAMXJCQKXPMQSI-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.05
Rot. Bonds3

About 2-methyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid

2-methyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 116644863) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-methyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID116644863
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-methyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC#CCCNC(=O)N1CCCC1(C)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-3-4-5-8-13-11(17)14-9-6-7-12(14,2)10(15)16/h5-9H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyMAMXJCQKXPMQSI-UHFFFAOYSA-N
XLogP1.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.05
H-Bond Donors ≤ 52
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-ethyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 116644891
2-methyl-1-(propylcarbamoyl)piperidine-2-carboxylic acid
CID 104595535
1-[(3-amino-3-oxopropyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104597930
1-(2-aminoethylcarbamoyl)-2-methylpiperidine-2-carboxylic acid
CID 104597979
2-methyl-1-(5-methylhexylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113287701
1-[2-(dimethylsulfamoyl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 106341166
2-methyl-1-(octylcarbamoyl)piperidine-2-carboxylic acid
CID 104598392
2-methyl-1-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 103994653
1-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104598137
1-(2-ethylsulfinylethylcarbamoyl)-2-methylpiperidine-2-carboxylic acid
CID 113495111
2-methyl-1-(2,3,3-trimethylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 83144196
1-(cyclopropylmethylcarbamoyl)-2-methylpiperidine-2-carboxylic acid
CID 104597783

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 116644863) is 2-methyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid is CC#CCCNC(=O)N1CCCC1(C)C(=O)O.
What is the InChIKey of 2-methyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is MAMXJCQKXPMQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-4-5-8-13-11(17)14-9-6-7-12(14,2)10(15)16/h5-9H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2-methyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid?
2-methyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 116644863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).