ethyl (3R,4S)-4-[[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylate

C21H27N5O4 — CID 91075650

IUPACethyl (3R,4S)-4-[[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(c2nccc(C)n2)C[C@H]1Cc1ccc(OC/C(N)=N\O)cc1
InChIInChI=1S/C21H27N5O4/c1-3-29-20(27)18-12-26(21-23-9-8-14(2)24-21)11-16(18)10-15-4-6-17(7-5-15)30-13-19(22)25-28/h4-9,16,18,28H,3,10-13H2,1-2H3,(H2,22,25)/t16-,18+/m1/s1
InChIKeyRGFSJIBGMNAJQO-AEFFLSMTSA-N
MW413.48 g/mol
LogP1.77
Rot. Bonds8

About ethyl (3R,4S)-4-[[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylate

ethyl (3R,4S)-4-[[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylate (PubChem CID 91075650) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is ethyl (3R,4S)-4-[[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-[[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylate
PubChem CID91075650
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Nameethyl (3R,4S)-4-[[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(c2nccc(C)n2)C[C@H]1Cc1ccc(OC/C(N)=N\O)cc1
InChIInChI=1S/C21H27N5O4/c1-3-29-20(27)18-12-26(21-23-9-8-14(2)24-21)11-16(18)10-15-4-6-17(7-5-15)30-13-19(22)25-28/h4-9,16,18,28H,3,10-13H2,1-2H3,(H2,22,25)/t16-,18+/m1/s1
InChIKeyRGFSJIBGMNAJQO-AEFFLSMTSA-N
XLogP1.77
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 ethyl (3R,4S)-4-[[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-[[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylate (CID 91075650) is ethyl (3R,4S)-4-[[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-[[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-[[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CN(c2nccc(C)n2)C[C@H]1Cc1ccc(OC/C(N)=N\O)cc1.
What is the InChIKey of ethyl (3R,4S)-4-[[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylate?
The InChIKey is RGFSJIBGMNAJQO-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-3-29-20(27)18-12-26(21-23-9-8-14(2)24-21)11-16(18)10-15-4-6-17(7-5-15)30-13-19(22)25-28/h4-9,16,18,28H,3,10-13H2,1-2H3,(H2,22,25)/t16-,18+/m1/s1.
What are the key properties of ethyl (3R,4S)-4-[[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylate?
ethyl (3R,4S)-4-[[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-[[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 91075650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).