4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid

C13H16N2O5 — CID 66870327

IUPAC4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
SMILESNOC1CC(C(=O)OCc2ccccc2)N(C(=O)O)C1
InChIInChI=1S/C13H16N2O5/c14-20-10-6-11(15(7-10)13(17)18)12(16)19-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2,(H,17,18)
InChIKeyZDTPEZZUZNNLEX-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.74
Rot. Bonds4

About 4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid

4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid (PubChem CID 66870327) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
PubChem CID66870327
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
SMILESNOC1CC(C(=O)OCc2ccccc2)N(C(=O)O)C1
InChIInChI=1S/C13H16N2O5/c14-20-10-6-11(15(7-10)13(17)18)12(16)19-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2,(H,17,18)
InChIKeyZDTPEZZUZNNLEX-UHFFFAOYSA-N
XLogP0.74
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-4-benzyl-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766680
(2R,4S)-2-(methoxymethoxycarbonyl)-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 174236608
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
dibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate
CID 101487265
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 14842658
(2S,4R)-4-[(2-oxo-2-prop-2-enoxyethyl)amino]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 66871293
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
dibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate
CID 132525700
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

Frequently Asked Questions

What is the IUPAC name of 4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?
The IUPAC name of 4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid (CID 66870327) is 4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid is NOC1CC(C(=O)OCc2ccccc2)N(C(=O)O)C1.
What is the InChIKey of 4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?
The InChIKey is ZDTPEZZUZNNLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c14-20-10-6-11(15(7-10)13(17)18)12(16)19-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2,(H,17,18).
What are the key properties of 4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?
4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66870327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).