(3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate;2,2,2-trifluoroacetic acid

C21H28F3N3O6 — CID 88531481

IUPAC(3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate;2,2,2-trifluoroacetic acid
SMILESCC1CCC(OC(=O)C(C)(C)NCc2ccc(/C=C/C(=O)NO)nc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O4.C2HF3O2/c1-13-4-8-16(10-13)26-18(24)19(2,3)21-12-14-5-6-15(20-11-14)7-9-17(23)22-25;3-2(4,5)1(6)7/h5-7,9,11,13,16,21,25H,4,8,10,12H2,1-3H3,(H,22,23);(H,6,7)/b9-7+;
InChIKeyIBBBDQBSGVZSGV-BXTVWIJMSA-N
MW475.46 g/mol
LogP2.83
Rot. Bonds7

About (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate;2,2,2-trifluoroacetic acid

(3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 88531481) has the molecular formula C21H28F3N3O6 and a molecular weight of 475.46 g/mol. Its IUPAC name is (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate;2,2,2-trifluoroacetic acid
PubChem CID88531481
Molecular FormulaC21H28F3N3O6
Molecular Weight475.46 g/mol
Exact Mass475.19
IUPAC Name(3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate;2,2,2-trifluoroacetic acid
SMILESCC1CCC(OC(=O)C(C)(C)NCc2ccc(/C=C/C(=O)NO)nc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O4.C2HF3O2/c1-13-4-8-16(10-13)26-18(24)19(2,3)21-12-14-5-6-15(20-11-14)7-9-17(23)22-25;3-2(4,5)1(6)7/h5-7,9,11,13,16,21,25H,4,8,10,12H2,1-3H3,(H,22,23);(H,6,7)/b9-7+;
InChIKeyIBBBDQBSGVZSGV-BXTVWIJMSA-N
XLogP2.83
TPSA137.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate;2,2,2-trifluoroacetic acid (CID 88531481) is (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate;2,2,2-trifluoroacetic acid is CC1CCC(OC(=O)C(C)(C)NCc2ccc(/C=C/C(=O)NO)nc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is IBBBDQBSGVZSGV-BXTVWIJMSA-N. The full InChI is InChI=1S/C19H27N3O4.C2HF3O2/c1-13-4-8-16(10-13)26-18(24)19(2,3)21-12-14-5-6-15(20-11-14)7-9-17(23)22-25;3-2(4,5)1(6)7/h5-7,9,11,13,16,21,25H,4,8,10,12H2,1-3H3,(H,22,23);(H,6,7)/b9-7+;.
What are the key properties of (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate;2,2,2-trifluoroacetic acid?
(3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 475.46 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclopentyl) 2-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]-2-methylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 88531481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).