[1-(1-carboxypyrrolidin-2-yl)-1,3-dioxo-3-phenylmethoxypropan-2-ylidene]-iminoazanium

C15H16N3O5+ — CID 87973610

IUPAC[1-(1-carboxypyrrolidin-2-yl)-1,3-dioxo-3-phenylmethoxypropan-2-ylidene]-iminoazanium
SMILESN=[N+]=C(C(=O)OCc1ccccc1)C(=O)C1CCCN1C(=O)O
InChIInChI=1S/C15H15N3O5/c16-17-12(13(19)11-7-4-8-18(11)15(21)22)14(20)23-9-10-5-2-1-3-6-10/h1-3,5-6,11,16H,4,7-9H2/p+1
InChIKeySGGYXJUNUJTXSV-UHFFFAOYSA-O
MW318.31 g/mol
LogP1.12
Rot. Bonds5

About [1-(1-carboxypyrrolidin-2-yl)-1,3-dioxo-3-phenylmethoxypropan-2-ylidene]-iminoazanium

[1-(1-carboxypyrrolidin-2-yl)-1,3-dioxo-3-phenylmethoxypropan-2-ylidene]-iminoazanium (PubChem CID 87973610) has the molecular formula C15H16N3O5+ and a molecular weight of 318.31 g/mol. Its IUPAC name is [1-(1-carboxypyrrolidin-2-yl)-1,3-dioxo-3-phenylmethoxypropan-2-ylidene]-iminoazanium.

Molecular Properties

Compound Name[1-(1-carboxypyrrolidin-2-yl)-1,3-dioxo-3-phenylmethoxypropan-2-ylidene]-iminoazanium
PubChem CID87973610
Molecular FormulaC15H16N3O5+
Molecular Weight318.31 g/mol
Exact Mass318.11
IUPAC Name[1-(1-carboxypyrrolidin-2-yl)-1,3-dioxo-3-phenylmethoxypropan-2-ylidene]-iminoazanium
SMILESN=[N+]=C(C(=O)OCc1ccccc1)C(=O)C1CCCN1C(=O)O
InChIInChI=1S/C15H15N3O5/c16-17-12(13(19)11-7-4-8-18(11)15(21)22)14(20)23-9-10-5-2-1-3-6-10/h1-3,5-6,11,16H,4,7-9H2/p+1
InChIKeySGGYXJUNUJTXSV-UHFFFAOYSA-O
XLogP1.12
TPSA121.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
2-(C-phenyl-N-phenylmethoxycarbonimidoyl)pyrrolidine-1-carboxylic acid
CID 87539219
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
(2R)-1-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 91667012
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
2-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidine-1-carboxylic acid
CID 175383774
benzyl 1-[2-(tert-butylamino)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 139619480
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082

Frequently Asked Questions

What is the IUPAC name of [1-(1-carboxypyrrolidin-2-yl)-1,3-dioxo-3-phenylmethoxypropan-2-ylidene]-iminoazanium?
The IUPAC name of [1-(1-carboxypyrrolidin-2-yl)-1,3-dioxo-3-phenylmethoxypropan-2-ylidene]-iminoazanium (CID 87973610) is [1-(1-carboxypyrrolidin-2-yl)-1,3-dioxo-3-phenylmethoxypropan-2-ylidene]-iminoazanium.
What is the SMILES notation for [1-(1-carboxypyrrolidin-2-yl)-1,3-dioxo-3-phenylmethoxypropan-2-ylidene]-iminoazanium?
The canonical SMILES for [1-(1-carboxypyrrolidin-2-yl)-1,3-dioxo-3-phenylmethoxypropan-2-ylidene]-iminoazanium is N=[N+]=C(C(=O)OCc1ccccc1)C(=O)C1CCCN1C(=O)O.
What is the InChIKey of [1-(1-carboxypyrrolidin-2-yl)-1,3-dioxo-3-phenylmethoxypropan-2-ylidene]-iminoazanium?
The InChIKey is SGGYXJUNUJTXSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N3O5/c16-17-12(13(19)11-7-4-8-18(11)15(21)22)14(20)23-9-10-5-2-1-3-6-10/h1-3,5-6,11,16H,4,7-9H2/p+1.
What are the key properties of [1-(1-carboxypyrrolidin-2-yl)-1,3-dioxo-3-phenylmethoxypropan-2-ylidene]-iminoazanium?
[1-(1-carboxypyrrolidin-2-yl)-1,3-dioxo-3-phenylmethoxypropan-2-ylidene]-iminoazanium has a molecular weight of 318.31 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-carboxypyrrolidin-2-yl)-1,3-dioxo-3-phenylmethoxypropan-2-ylidene]-iminoazanium is sourced from PubChem (CID 87973610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).