benzyl 3-nitrosoindolizine-1-carboxylate;1-O-benzyl 3-O-prop-2-enyl indolizine-1,3-dicarboxylate;1-phenylmethoxycarbonylindolizine-3-carboxylic acid

C53H42N4O11 — CID 162277293

IUPACbenzyl 3-nitrosoindolizine-1-carboxylate;1-O-benzyl 3-O-prop-2-enyl indolizine-1,3-dicarboxylate;1-phenylmethoxycarbonylindolizine-3-carboxylic acid
SMILESC=CCOC(=O)c1cc(C(=O)OCc2ccccc2)c2ccccn12.O=C(OCc1ccccc1)c1cc(C(=O)O)n2ccccc12.O=Nc1cc(C(=O)OCc2ccccc2)c2ccccn12
InChIInChI=1S/C20H17NO4.C17H13NO4.C16H12N2O3/c1-2-12-24-20(23)18-13-16(17-10-6-7-11-21(17)18)19(22)25-14-15-8-4-3-5-9-15;19-16(20)15-10-13(14-8-4-5-9-18(14)15)17(21)22-11-12-6-2-1-3-7-12;19-16(21-11-12-6-2-1-3-7-12)13-10-15(17-20)18-9-5-4-8-14(13)18/h2-11,13H,1,12,14H2;1-10H,11H2,(H,19,20);1-10H,11H2
InChIKeyNDDSHODMPXKFSC-UHFFFAOYSA-N
MW910.94 g/mol
LogP10.33
Rot. Bonds14

About benzyl 3-nitrosoindolizine-1-carboxylate;1-O-benzyl 3-O-prop-2-enyl indolizine-1,3-dicarboxylate;1-phenylmethoxycarbonylindolizine-3-carboxylic acid

benzyl 3-nitrosoindolizine-1-carboxylate;1-O-benzyl 3-O-prop-2-enyl indolizine-1,3-dicarboxylate;1-phenylmethoxycarbonylindolizine-3-carboxylic acid (PubChem CID 162277293) has the molecular formula C53H42N4O11 and a molecular weight of 910.94 g/mol. Its IUPAC name is benzyl 3-nitrosoindolizine-1-carboxylate;1-O-benzyl 3-O-prop-2-enyl indolizine-1,3-dicarboxylate;1-phenylmethoxycarbonylindolizine-3-carboxylic acid.

Molecular Properties

Compound Namebenzyl 3-nitrosoindolizine-1-carboxylate;1-O-benzyl 3-O-prop-2-enyl indolizine-1,3-dicarboxylate;1-phenylmethoxycarbonylindolizine-3-carboxylic acid
PubChem CID162277293
Molecular FormulaC53H42N4O11
Molecular Weight910.94 g/mol
Exact Mass910.29
IUPAC Namebenzyl 3-nitrosoindolizine-1-carboxylate;1-O-benzyl 3-O-prop-2-enyl indolizine-1,3-dicarboxylate;1-phenylmethoxycarbonylindolizine-3-carboxylic acid
SMILESC=CCOC(=O)c1cc(C(=O)OCc2ccccc2)c2ccccn12.O=C(OCc1ccccc1)c1cc(C(=O)O)n2ccccc12.O=Nc1cc(C(=O)OCc2ccccc2)c2ccccn12
InChIInChI=1S/C20H17NO4.C17H13NO4.C16H12N2O3/c1-2-12-24-20(23)18-13-16(17-10-6-7-11-21(17)18)19(22)25-14-15-8-4-3-5-9-15;19-16(20)15-10-13(14-8-4-5-9-18(14)15)17(21)22-11-12-6-2-1-3-7-12;19-16(21-11-12-6-2-1-3-7-12)13-10-15(17-20)18-9-5-4-8-14(13)18/h2-11,13H,1,12,14H2;1-10H,11H2,(H,19,20);1-10H,11H2
InChIKeyNDDSHODMPXKFSC-UHFFFAOYSA-N
XLogP10.33
TPSA185.16 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.94
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine
CID 162268067

Frequently Asked Questions

What is the IUPAC name of benzyl 3-nitrosoindolizine-1-carboxylate;1-O-benzyl 3-O-prop-2-enyl indolizine-1,3-dicarboxylate;1-phenylmethoxycarbonylindolizine-3-carboxylic acid?
The IUPAC name of benzyl 3-nitrosoindolizine-1-carboxylate;1-O-benzyl 3-O-prop-2-enyl indolizine-1,3-dicarboxylate;1-phenylmethoxycarbonylindolizine-3-carboxylic acid (CID 162277293) is benzyl 3-nitrosoindolizine-1-carboxylate;1-O-benzyl 3-O-prop-2-enyl indolizine-1,3-dicarboxylate;1-phenylmethoxycarbonylindolizine-3-carboxylic acid.
What is the SMILES notation for benzyl 3-nitrosoindolizine-1-carboxylate;1-O-benzyl 3-O-prop-2-enyl indolizine-1,3-dicarboxylate;1-phenylmethoxycarbonylindolizine-3-carboxylic acid?
The canonical SMILES for benzyl 3-nitrosoindolizine-1-carboxylate;1-O-benzyl 3-O-prop-2-enyl indolizine-1,3-dicarboxylate;1-phenylmethoxycarbonylindolizine-3-carboxylic acid is C=CCOC(=O)c1cc(C(=O)OCc2ccccc2)c2ccccn12.O=C(OCc1ccccc1)c1cc(C(=O)O)n2ccccc12.O=Nc1cc(C(=O)OCc2ccccc2)c2ccccn12.
What is the InChIKey of benzyl 3-nitrosoindolizine-1-carboxylate;1-O-benzyl 3-O-prop-2-enyl indolizine-1,3-dicarboxylate;1-phenylmethoxycarbonylindolizine-3-carboxylic acid?
The InChIKey is NDDSHODMPXKFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4.C17H13NO4.C16H12N2O3/c1-2-12-24-20(23)18-13-16(17-10-6-7-11-21(17)18)19(22)25-14-15-8-4-3-5-9-15;19-16(20)15-10-13(14-8-4-5-9-18(14)15)17(21)22-11-12-6-2-1-3-7-12;19-16(21-11-12-6-2-1-3-7-12)13-10-15(17-20)18-9-5-4-8-14(13)18/h2-11,13H,1,12,14H2;1-10H,11H2,(H,19,20);1-10H,11H2.
What are the key properties of benzyl 3-nitrosoindolizine-1-carboxylate;1-O-benzyl 3-O-prop-2-enyl indolizine-1,3-dicarboxylate;1-phenylmethoxycarbonylindolizine-3-carboxylic acid?
benzyl 3-nitrosoindolizine-1-carboxylate;1-O-benzyl 3-O-prop-2-enyl indolizine-1,3-dicarboxylate;1-phenylmethoxycarbonylindolizine-3-carboxylic acid has a molecular weight of 910.94 g/mol, XLogP of 10.33, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-nitrosoindolizine-1-carboxylate;1-O-benzyl 3-O-prop-2-enyl indolizine-1,3-dicarboxylate;1-phenylmethoxycarbonylindolizine-3-carboxylic acid is sourced from PubChem (CID 162277293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).