3-methyl-1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid

C12H18N2O3 — CID 63147805

IUPAC3-methyl-1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid
SMILESC#CCNC(=O)C(C)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H18N2O3/c1-4-6-13-10(15)9(2)14-7-5-12(3,8-14)11(16)17/h1,9H,5-8H2,2-3H3,(H,13,15)(H,16,17)
InChIKeyLENODVCPZBQODB-UHFFFAOYSA-N
MW238.29 g/mol
LogP-0.08
Rot. Bonds4

About 3-methyl-1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid

3-methyl-1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 63147805) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-methyl-1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID63147805
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-methyl-1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid
SMILESC#CCNC(=O)C(C)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H18N2O3/c1-4-6-13-10(15)9(2)14-7-5-12(3,8-14)11(16)17/h1,9H,5-8H2,2-3H3,(H,13,15)(H,16,17)
InChIKeyLENODVCPZBQODB-UHFFFAOYSA-N
XLogP-0.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708384
3-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]piperidine-3-carboxylic acid
CID 55164154
2-piperidin-1-yl-N-prop-2-ynylpropanamide
CID 130156837
3-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyrrolidine-3-carboxylic acid
CID 63148161
3-methyl-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrrolidine-3-carboxylic acid
CID 63147851
4-methyl-1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-4-carboxylic acid
CID 63124499
4-methyl-1-(prop-2-ynylcarbamoyl)piperidine-4-carboxylic acid
CID 63123476
1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid
CID 63032736
3-methyl-1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]piperidine-3-carboxylic acid
CID 63136330
3-methyl-1-pentan-3-ylpyrrolidine-3-carboxylic acid
CID 65064069
1-[1-(cyclopentylamino)-1-oxopropan-2-yl]-3-methylpiperidine-3-carboxylic acid
CID 63136783
1-[1-(carbamoylamino)-1-oxopropan-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 63124488

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid (CID 63147805) is 3-methyl-1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid is C#CCNC(=O)C(C)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is LENODVCPZBQODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-6-13-10(15)9(2)14-7-5-12(3,8-14)11(16)17/h1,9H,5-8H2,2-3H3,(H,13,15)(H,16,17).
What are the key properties of 3-methyl-1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).