methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate

C21H23N3O5 — CID 57247226

IUPACmethyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C(N)=NO)cc3)cc2)NC1=O
InChIInChI=1S/C21H23N3O5/c1-28-19(25)11-16-10-17(23-21(16)26)12-29-18-8-6-14(7-9-18)13-2-4-15(5-3-13)20(22)24-27/h2-9,16-17,27H,10-12H2,1H3,(H2,22,24)(H,23,26)/t16-,17-/m0/s1
InChIKeyZXPOUNCDRISDFP-IRXDYDNUSA-N
MW397.43 g/mol
LogP1.89
Rot. Bonds7

About methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate (PubChem CID 57247226) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
PubChem CID57247226
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namemethyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C(N)=NO)cc3)cc2)NC1=O
InChIInChI=1S/C21H23N3O5/c1-28-19(25)11-16-10-17(23-21(16)26)12-29-18-8-6-14(7-9-18)13-2-4-15(5-3-13)20(22)24-27/h2-9,16-17,27H,10-12H2,1H3,(H2,22,24)(H,23,26)/t16-,17-/m0/s1
InChIKeyZXPOUNCDRISDFP-IRXDYDNUSA-N
XLogP1.89
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.89
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate (CID 57247226) is methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate is COC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C(N)=NO)cc3)cc2)NC1=O.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is ZXPOUNCDRISDFP-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-28-19(25)11-16-10-17(23-21(16)26)12-29-18-8-6-14(7-9-18)13-2-4-15(5-3-13)20(22)24-27/h2-9,16-17,27H,10-12H2,1H3,(H2,22,24)(H,23,26)/t16-,17-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 397.43 g/mol, XLogP of 1.89, 7 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-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 57247226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).