3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid

C18H24N4O6 — CID 138678552

IUPAC3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid
SMILESCCOC(=O)C(C)NC(=O)N1CCC[C@H]1C(=O)NNc1cccc(C(=O)O)c1
InChIInChI=1S/C18H24N4O6/c1-3-28-17(26)11(2)19-18(27)22-9-5-8-14(22)15(23)21-20-13-7-4-6-12(10-13)16(24)25/h4,6-7,10-11,14,20H,3,5,8-9H2,1-2H3,(H,19,27)(H,21,23)(H,24,25)/t11?,14-/m0/s1
InChIKeyXERBNTATWBSYOC-IAXJKZSUSA-N
MW392.41 g/mol
LogP0.95
Rot. Bonds7

About 3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid

3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid (PubChem CID 138678552) has the molecular formula C18H24N4O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid
PubChem CID138678552
Molecular FormulaC18H24N4O6
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid
SMILESCCOC(=O)C(C)NC(=O)N1CCC[C@H]1C(=O)NNc1cccc(C(=O)O)c1
InChIInChI=1S/C18H24N4O6/c1-3-28-17(26)11(2)19-18(27)22-9-5-8-14(22)15(23)21-20-13-7-4-6-12(10-13)16(24)25/h4,6-7,10-11,14,20H,3,5,8-9H2,1-2H3,(H,19,27)(H,21,23)(H,24,25)/t11?,14-/m0/s1
InChIKeyXERBNTATWBSYOC-IAXJKZSUSA-N
XLogP0.95
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 54960242
ethyl 4-[2-[(2S)-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]hydrazinyl]benzoate
CID 134210056
2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 134209989
ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate
CID 60528914
(2S)-2-N-[(2R)-butan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1432975
N-butan-2-yl-1-[3-[(4-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 46375219
ethyl (2R)-1-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 168891072
4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 120522342
4-[2-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]hydrazinyl]benzoic acid
CID 134210075
1-N-(3-methylphenyl)-2-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 3230204
(2R)-1-N-(3-methylphenyl)-2-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 1442922
3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 129407602

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid?
The IUPAC name of 3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid (CID 138678552) is 3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid is CCOC(=O)C(C)NC(=O)N1CCC[C@H]1C(=O)NNc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid?
The InChIKey is XERBNTATWBSYOC-IAXJKZSUSA-N. The full InChI is InChI=1S/C18H24N4O6/c1-3-28-17(26)11(2)19-18(27)22-9-5-8-14(22)15(23)21-20-13-7-4-6-12(10-13)16(24)25/h4,6-7,10-11,14,20H,3,5,8-9H2,1-2H3,(H,19,27)(H,21,23)(H,24,25)/t11?,14-/m0/s1.
What are the key properties of 3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid?
3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid has a molecular weight of 392.41 g/mol, XLogP of 0.95, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid is sourced from PubChem (CID 138678552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).