4-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid

C14H24F3N3O5 — CID 146075538

IUPAC4-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCN(CCN1CCCC1)C(=O)NCCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H23N3O3.C2HF3O2/c1-14(9-10-15-7-2-3-8-15)12(18)13-6-4-5-11(16)17;3-2(4,5)1(6)7/h2-10H2,1H3,(H,13,18)(H,16,17);(H,6,7)
InChIKeyPIOBQPZYKGPJKM-UHFFFAOYSA-N
MW371.36 g/mol
LogP1.22
Rot. Bonds7

About 4-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid

4-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146075538) has the molecular formula C14H24F3N3O5 and a molecular weight of 371.36 g/mol. Its IUPAC name is 4-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID146075538
Molecular FormulaC14H24F3N3O5
Molecular Weight371.36 g/mol
Exact Mass371.17
IUPAC Name4-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCN(CCN1CCCC1)C(=O)NCCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H23N3O3.C2HF3O2/c1-14(9-10-15-7-2-3-8-15)12(18)13-6-4-5-11(16)17;3-2(4,5)1(6)7/h2-10H2,1H3,(H,13,18)(H,16,17);(H,6,7)
InChIKeyPIOBQPZYKGPJKM-UHFFFAOYSA-N
XLogP1.22
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid (CID 146075538) is 4-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid is CN(CCN1CCCC1)C(=O)NCCCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PIOBQPZYKGPJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3.C2HF3O2/c1-14(9-10-15-7-2-3-8-15)12(18)13-6-4-5-11(16)17;3-2(4,5)1(6)7/h2-10H2,1H3,(H,13,18)(H,16,17);(H,6,7).
What are the key properties of 4-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
4-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 371.36 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146075538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).