benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate

C16H19NO4 — CID 101425817

IUPACbenzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@H](O)C[C@H]2CCC(=O)N21
InChIInChI=1S/C16H19NO4/c18-13-8-12-6-7-15(19)17(12)14(9-13)16(20)21-10-11-4-2-1-3-5-11/h1-5,12-14,18H,6-10H2/t12-,13-,14+/m1/s1
InChIKeyJSNSTZPGZAWHBX-MCIONIFRSA-N
MW289.33 g/mol
LogP1.24
Rot. Bonds3

About benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate

benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate (PubChem CID 101425817) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
PubChem CID101425817
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namebenzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@H](O)C[C@H]2CCC(=O)N21
InChIInChI=1S/C16H19NO4/c18-13-8-12-6-7-15(19)17(12)14(9-13)16(20)21-10-11-4-2-1-3-5-11/h1-5,12-14,18H,6-10H2/t12-,13-,14+/m1/s1
InChIKeyJSNSTZPGZAWHBX-MCIONIFRSA-N
XLogP1.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate with MolForge

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Related Compounds

(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666
benzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 10149350
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
dibenzyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 10642717
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
benzyl (2S)-1-ethyl-6-oxopiperidine-2-carboxylate
CID 129268188
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451

Frequently Asked Questions

What is the IUPAC name of benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate?
The IUPAC name of benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate (CID 101425817) is benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate.
What is the SMILES notation for benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate?
The canonical SMILES for benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate is O=C(OCc1ccccc1)[C@@H]1C[C@H](O)C[C@H]2CCC(=O)N21.
What is the InChIKey of benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate?
The InChIKey is JSNSTZPGZAWHBX-MCIONIFRSA-N. The full InChI is InChI=1S/C16H19NO4/c18-13-8-12-6-7-15(19)17(12)14(9-13)16(20)21-10-11-4-2-1-3-5-11/h1-5,12-14,18H,6-10H2/t12-,13-,14+/m1/s1.
What are the key properties of benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate?
benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate is sourced from PubChem (CID 101425817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).