methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate

C19H21N5O4 — CID 22856498

IUPACmethyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1cnc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)cc2)nc1
InChIInChI=1S/C19H21N5O4/c1-27-16(25)7-12-6-14(24-19(12)26)10-28-15-4-2-11(3-5-15)18-22-8-13(9-23-18)17(20)21/h2-5,8-9,12,14H,6-7,10H2,1H3,(H3,20,21)(H,24,26)/t12-,14-/m0/s1
InChIKeyXMTLCDCCUXLVCW-JSGCOSHPSA-N
MW383.41 g/mol
LogP0.87
Rot. Bonds7

About methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate (PubChem CID 22856498) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
PubChem CID22856498
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Namemethyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1cnc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)cc2)nc1
InChIInChI=1S/C19H21N5O4/c1-27-16(25)7-12-6-14(24-19(12)26)10-28-15-4-2-11(3-5-15)18-22-8-13(9-23-18)17(20)21/h2-5,8-9,12,14H,6-7,10H2,1H3,(H3,20,21)(H,24,26)/t12-,14-/m0/s1
InChIKeyXMTLCDCCUXLVCW-JSGCOSHPSA-N
XLogP0.87
TPSA140.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22856421
methyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 173249972
methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57247226
tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856414
cyclohexylmethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57104907
[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 57164863
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22863714
2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 70049998
methyl 3-[(3R,5S)-5-[[4-(5-carbamimidoyl-1,3-thiazol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]propanoate
CID 22856348
methyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57167841
1-[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxybutyl 2,2-dimethylpropanoate;hydrochloride
CID 22867134
2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrazin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 57262238

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate (CID 22856498) is methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate is [H]/N=C(\N)c1cnc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)cc2)nc1.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is XMTLCDCCUXLVCW-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-27-16(25)7-12-6-14(24-19(12)26)10-28-15-4-2-11(3-5-15)18-22-8-13(9-23-18)17(20)21/h2-5,8-9,12,14H,6-7,10H2,1H3,(H3,20,21)(H,24,26)/t12-,14-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 383.41 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 22856498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).