2-[[C-[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]-N-methylcarbonimidoyl]amino]oxy-3-methylbut-2-enedioic acid

C20H25N3O8 — CID 173032201

IUPAC2-[[C-[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]-N-methylcarbonimidoyl]amino]oxy-3-methylbut-2-enedioic acid
SMILESC/N=C(\NOC(C(=O)O)=C(C)C(=O)O)[C@@H]1C[C@@H](OC)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H25N3O8/c1-12(18(24)25)16(19(26)27)31-22-17(21-2)15-9-14(29-3)10-23(15)20(28)30-11-13-7-5-4-6-8-13/h4-8,14-15H,9-11H2,1-3H3,(H,21,22)(H,24,25)(H,26,27)/t14-,15+/m1/s1
InChIKeyNAVYOSFZQKHDNH-CABCVRRESA-N
MW435.43 g/mol
LogP1.41
Rot. Bonds8

About 2-[[C-[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]-N-methylcarbonimidoyl]amino]oxy-3-methylbut-2-enedioic acid

2-[[C-[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]-N-methylcarbonimidoyl]amino]oxy-3-methylbut-2-enedioic acid (PubChem CID 173032201) has the molecular formula C20H25N3O8 and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-[[C-[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]-N-methylcarbonimidoyl]amino]oxy-3-methylbut-2-enedioic acid.

Molecular Properties

Compound Name2-[[C-[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]-N-methylcarbonimidoyl]amino]oxy-3-methylbut-2-enedioic acid
PubChem CID173032201
Molecular FormulaC20H25N3O8
Molecular Weight435.43 g/mol
Exact Mass435.16
IUPAC Name2-[[C-[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]-N-methylcarbonimidoyl]amino]oxy-3-methylbut-2-enedioic acid
SMILESC/N=C(\NOC(C(=O)O)=C(C)C(=O)O)[C@@H]1C[C@@H](OC)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H25N3O8/c1-12(18(24)25)16(19(26)27)31-22-17(21-2)15-9-14(29-3)10-23(15)20(28)30-11-13-7-5-4-6-8-13/h4-8,14-15H,9-11H2,1-3H3,(H,21,22)(H,24,25)(H,26,27)/t14-,15+/m1/s1
InChIKeyNAVYOSFZQKHDNH-CABCVRRESA-N
XLogP1.41
TPSA146.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-methoxy-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 18404291
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 18654598
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 70896396
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
benzyl (2R,4R)-2-[4-(2-amino-2-oxoethyl)-3-oxopiperazine-1-carbonyl]-4-methoxypyrrolidine-1-carboxylate
CID 154852513
2-(5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl)acetic acid
CID 118995022
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 59996114

Frequently Asked Questions

What is the IUPAC name of 2-[[C-[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]-N-methylcarbonimidoyl]amino]oxy-3-methylbut-2-enedioic acid?
The IUPAC name of 2-[[C-[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]-N-methylcarbonimidoyl]amino]oxy-3-methylbut-2-enedioic acid (CID 173032201) is 2-[[C-[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]-N-methylcarbonimidoyl]amino]oxy-3-methylbut-2-enedioic acid.
What is the SMILES notation for 2-[[C-[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]-N-methylcarbonimidoyl]amino]oxy-3-methylbut-2-enedioic acid?
The canonical SMILES for 2-[[C-[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]-N-methylcarbonimidoyl]amino]oxy-3-methylbut-2-enedioic acid is C/N=C(\NOC(C(=O)O)=C(C)C(=O)O)[C@@H]1C[C@@H](OC)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-[[C-[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]-N-methylcarbonimidoyl]amino]oxy-3-methylbut-2-enedioic acid?
The InChIKey is NAVYOSFZQKHDNH-CABCVRRESA-N. The full InChI is InChI=1S/C20H25N3O8/c1-12(18(24)25)16(19(26)27)31-22-17(21-2)15-9-14(29-3)10-23(15)20(28)30-11-13-7-5-4-6-8-13/h4-8,14-15H,9-11H2,1-3H3,(H,21,22)(H,24,25)(H,26,27)/t14-,15+/m1/s1.
What are the key properties of 2-[[C-[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]-N-methylcarbonimidoyl]amino]oxy-3-methylbut-2-enedioic acid?
2-[[C-[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]-N-methylcarbonimidoyl]amino]oxy-3-methylbut-2-enedioic acid has a molecular weight of 435.43 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]-N-methylcarbonimidoyl]amino]oxy-3-methylbut-2-enedioic acid is sourced from PubChem (CID 173032201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).