trans-(1S,2S)-2-[4-[2-(3-aminophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid

C15H17N3O4 — CID 10709542

IUPACtrans-(1S,2S)-2-[4-[2-(3-aminophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid
SMILESNc1cccc(CCC2([C@H]3C[C@@H]3C(=O)O)NC(=O)NC2=O)c1
InChIInChI=1S/C15H17N3O4/c16-9-3-1-2-8(6-9)4-5-15(11-7-10(11)12(19)20)13(21)17-14(22)18-15/h1-3,6,10-11H,4-5,7,16H2,(H,19,20)(H2,17,18,21,22)/t10-,11-,15?/m0/s1
InChIKeyQZQOQSWIWZUUSM-AKABHXMESA-N
MW303.32 g/mol
LogP0.50
Rot. Bonds5

About trans-(1S,2S)-2-[4-[2-(3-aminophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[4-[2-(3-aminophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 10709542) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[2-(3-aminophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[2-(3-aminophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid
PubChem CID10709542
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Nametrans-(1S,2S)-2-[4-[2-(3-aminophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid
SMILESNc1cccc(CCC2([C@H]3C[C@@H]3C(=O)O)NC(=O)NC2=O)c1
InChIInChI=1S/C15H17N3O4/c16-9-3-1-2-8(6-9)4-5-15(11-7-10(11)12(19)20)13(21)17-14(22)18-15/h1-3,6,10-11H,4-5,7,16H2,(H,19,20)(H2,17,18,21,22)/t10-,11-,15?/m0/s1
InChIKeyQZQOQSWIWZUUSM-AKABHXMESA-N
XLogP0.50
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-4-yl]cyclopropane-1-carboxylic acid
CID 19702244
2-[4-[2-(3,4-difluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid
CID 19702207
2-[4-[2-(4-fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid
CID 19702280
2-[4-[2-(2-fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid
CID 19702158
4-(3-aminophenyl)butanoic acid;hydrochloride
CID 11715486
trans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid
CID 10705747
1-[3-(3-aminophenyl)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 106742921
3-(3-aminophenyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)propanamide
CID 80715748
6-(3-aminophenyl)hexanamide
CID 121009137
trans-(1S,2S)-2-(2,5-dioxo-4-propan-2-ylimidazolidin-4-yl)cyclopropane-1-carboxylic acid
CID 10561198
2-[3-(3-aminophenyl)propanoyloxy]acetic acid
CID 80701511
3-(3-aminophenyl)-N-(2-methyloxolan-3-yl)propanamide
CID 82725114

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[2-(3-aminophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-[2-(3-aminophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid (CID 10709542) is trans-(1S,2S)-2-[4-[2-(3-aminophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-[2-(3-aminophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-[2-(3-aminophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid is Nc1cccc(CCC2([C@H]3C[C@@H]3C(=O)O)NC(=O)NC2=O)c1.
What is the InChIKey of trans-(1S,2S)-2-[4-[2-(3-aminophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is QZQOQSWIWZUUSM-AKABHXMESA-N. The full InChI is InChI=1S/C15H17N3O4/c16-9-3-1-2-8(6-9)4-5-15(11-7-10(11)12(19)20)13(21)17-14(22)18-15/h1-3,6,10-11H,4-5,7,16H2,(H,19,20)(H2,17,18,21,22)/t10-,11-,15?/m0/s1.
What are the key properties of trans-(1S,2S)-2-[4-[2-(3-aminophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[4-[2-(3-aminophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[2-(3-aminophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10709542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).