1-O-[(4-aminophenyl)methyl] 2-O-(cyanomethyl) pyrrolidine-1,2-dicarboxylate

C15H17N3O4 — CID 145362151

IUPAC1-O-[(4-aminophenyl)methyl] 2-O-(cyanomethyl) pyrrolidine-1,2-dicarboxylate
SMILESN#CCOC(=O)C1CCCN1C(=O)OCc1ccc(N)cc1
InChIInChI=1S/C15H17N3O4/c16-7-9-21-14(19)13-2-1-8-18(13)15(20)22-10-11-3-5-12(17)6-4-11/h3-6,13H,1-2,8-10,17H2
InChIKeyPFJJBGZXFMVGIW-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.44
Rot. Bonds4

About 1-O-[(4-aminophenyl)methyl] 2-O-(cyanomethyl) pyrrolidine-1,2-dicarboxylate

1-O-[(4-aminophenyl)methyl] 2-O-(cyanomethyl) pyrrolidine-1,2-dicarboxylate (PubChem CID 145362151) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-O-[(4-aminophenyl)methyl] 2-O-(cyanomethyl) pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[(4-aminophenyl)methyl] 2-O-(cyanomethyl) pyrrolidine-1,2-dicarboxylate
PubChem CID145362151
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name1-O-[(4-aminophenyl)methyl] 2-O-(cyanomethyl) pyrrolidine-1,2-dicarboxylate
SMILESN#CCOC(=O)C1CCCN1C(=O)OCc1ccc(N)cc1
InChIInChI=1S/C15H17N3O4/c16-7-9-21-14(19)13-2-1-8-18(13)15(20)22-10-11-3-5-12(17)6-4-11/h3-6,13H,1-2,8-10,17H2
InChIKeyPFJJBGZXFMVGIW-UHFFFAOYSA-N
XLogP1.44
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 145362150
CID 145362150
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate
CID 6733946
1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 10603664
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate
CID 91721202
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684
4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
CID 10254180
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4-aminophenyl)methyl] 2-O-(cyanomethyl) pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-[(4-aminophenyl)methyl] 2-O-(cyanomethyl) pyrrolidine-1,2-dicarboxylate (CID 145362151) is 1-O-[(4-aminophenyl)methyl] 2-O-(cyanomethyl) pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[(4-aminophenyl)methyl] 2-O-(cyanomethyl) pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-[(4-aminophenyl)methyl] 2-O-(cyanomethyl) pyrrolidine-1,2-dicarboxylate is N#CCOC(=O)C1CCCN1C(=O)OCc1ccc(N)cc1.
What is the InChIKey of 1-O-[(4-aminophenyl)methyl] 2-O-(cyanomethyl) pyrrolidine-1,2-dicarboxylate?
The InChIKey is PFJJBGZXFMVGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c16-7-9-21-14(19)13-2-1-8-18(13)15(20)22-10-11-3-5-12(17)6-4-11/h3-6,13H,1-2,8-10,17H2.
What are the key properties of 1-O-[(4-aminophenyl)methyl] 2-O-(cyanomethyl) pyrrolidine-1,2-dicarboxylate?
1-O-[(4-aminophenyl)methyl] 2-O-(cyanomethyl) pyrrolidine-1,2-dicarboxylate has a molecular weight of 303.32 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4-aminophenyl)methyl] 2-O-(cyanomethyl) pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 145362151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).