methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride

C22H26ClN3O5 — CID 22863714

IUPACmethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)c(OC)c2)cc1
InChIInChI=1S/C22H25N3O5.ClH/c1-28-19-10-15(13-3-5-14(6-4-13)21(23)24)7-8-18(19)30-12-17-9-16(22(27)25-17)11-20(26)29-2;/h3-8,10,16-17H,9,11-12H2,1-2H3,(H3,23,24)(H,25,27);1H/t16-,17-;/m0./s1
InChIKeyAFGANIARPOWBQS-QJHJCNPRSA-N
MW447.92 g/mol
LogP2.51
Rot. Bonds8

About methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride

methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride (PubChem CID 22863714) has the molecular formula C22H26ClN3O5 and a molecular weight of 447.92 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
PubChem CID22863714
Molecular FormulaC22H26ClN3O5
Molecular Weight447.92 g/mol
Exact Mass447.16
IUPAC Namemethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)c(OC)c2)cc1
InChIInChI=1S/C22H25N3O5.ClH/c1-28-19-10-15(13-3-5-14(6-4-13)21(23)24)7-8-18(19)30-12-17-9-16(22(27)25-17)11-20(26)29-2;/h3-8,10,16-17H,9,11-12H2,1-2H3,(H3,23,24)(H,25,27);1H/t16-,17-;/m0./s1
InChIKeyAFGANIARPOWBQS-QJHJCNPRSA-N
XLogP2.51
TPSA123.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride (CID 22863714) is methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)c(OC)c2)cc1.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?
The InChIKey is AFGANIARPOWBQS-QJHJCNPRSA-N. The full InChI is InChI=1S/C22H25N3O5.ClH/c1-28-19-10-15(13-3-5-14(6-4-13)21(23)24)7-8-18(19)30-12-17-9-16(22(27)25-17)11-20(26)29-2;/h3-8,10,16-17H,9,11-12H2,1-2H3,(H3,23,24)(H,25,27);1H/t16-,17-;/m0./s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride has a molecular weight of 447.92 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 22863714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).