methyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate

C19H21N3O3 — CID 54148819

IUPACmethyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate
SMILES[H]/N=C(\N)c1cccc([C@H]2ON(Cc3ccccc3)C[C@@H]2C(=O)OC)c1
InChIInChI=1S/C19H21N3O3/c1-24-19(23)16-12-22(11-13-6-3-2-4-7-13)25-17(16)14-8-5-9-15(10-14)18(20)21/h2-10,16-17H,11-12H2,1H3,(H3,20,21)/t16-,17+/m0/s1
InChIKeyOGHFWRBNRGOOHL-DLBZAZTESA-N
MW339.40 g/mol
LogP2.25
Rot. Bonds5

About methyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate

methyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate (PubChem CID 54148819) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is methyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate
PubChem CID54148819
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Namemethyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate
SMILES[H]/N=C(\N)c1cccc([C@H]2ON(Cc3ccccc3)C[C@@H]2C(=O)OC)c1
InChIInChI=1S/C19H21N3O3/c1-24-19(23)16-12-22(11-13-6-3-2-4-7-13)25-17(16)14-8-5-9-15(10-14)18(20)21/h2-10,16-17H,11-12H2,1H3,(H3,20,21)/t16-,17+/m0/s1
InChIKeyOGHFWRBNRGOOHL-DLBZAZTESA-N
XLogP2.25
TPSA88.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate 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

3-(3-carbamimidoylphenyl)-2-iminopropanamide
CID 87674720
3-(1-acetylpiperidin-4-yl)benzenecarboximidamide
CID 59887849
(2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide
CID 10203777
3-carbamimidoyl-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-phenylbenzamide
CID 22716905
methyl 3-(4-benzylpiperazin-2-yl)benzoate
CID 162408491
methyl (3R,4S)-1-benzyl-4-(2,4-dimethylphenyl)pyrrolidine-3-carboxylate
CID 143041398
3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118548759
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
CID 20708080
3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24708310
3-[(4-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24711714
(5-benzoyl-1-benzyl-4-phenylpiperidin-3-yl)-phenylmethanone;(5-benzoyl-1-methyl-4-phenylpiperidin-3-yl)-phenylmethanone;dimethyl 1-benzyl-4-phenylpiperidine-3,5-dicarboxylate
CID 87726084
N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide
CID 79152751

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate?
The IUPAC name of methyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate (CID 54148819) is methyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate is [H]/N=C(\N)c1cccc([C@H]2ON(Cc3ccccc3)C[C@@H]2C(=O)OC)c1.
What is the InChIKey of methyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate?
The InChIKey is OGHFWRBNRGOOHL-DLBZAZTESA-N. The full InChI is InChI=1S/C19H21N3O3/c1-24-19(23)16-12-22(11-13-6-3-2-4-7-13)25-17(16)14-8-5-9-15(10-14)18(20)21/h2-10,16-17H,11-12H2,1H3,(H3,20,21)/t16-,17+/m0/s1.
What are the key properties of methyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate?
methyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate is sourced from PubChem (CID 54148819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).