methyl (3S)-7-(2-amino-5-chlorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

C16H17ClN2O3 — CID 162684216

IUPACmethyl (3S)-7-(2-amino-5-chlorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCC2CC(c3cc(Cl)ccc3N)=CC(=O)N21
InChIInChI=1S/C16H17ClN2O3/c1-22-16(21)14-5-3-11-6-9(7-15(20)19(11)14)12-8-10(17)2-4-13(12)18/h2,4,7-8,11,14H,3,5-6,18H2,1H3/t11?,14-/m0/s1
InChIKeyKFNFBAWMXXXFPB-IAXJKZSUSA-N
MW320.78 g/mol
LogP2.24
Rot. Bonds2

About methyl (3S)-7-(2-amino-5-chlorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

methyl (3S)-7-(2-amino-5-chlorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (PubChem CID 162684216) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is methyl (3S)-7-(2-amino-5-chlorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-7-(2-amino-5-chlorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
PubChem CID162684216
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Namemethyl (3S)-7-(2-amino-5-chlorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCC2CC(c3cc(Cl)ccc3N)=CC(=O)N21
InChIInChI=1S/C16H17ClN2O3/c1-22-16(21)14-5-3-11-6-9(7-15(20)19(11)14)12-8-10(17)2-4-13(12)18/h2,4,7-8,11,14H,3,5-6,18H2,1H3/t11?,14-/m0/s1
InChIKeyKFNFBAWMXXXFPB-IAXJKZSUSA-N
XLogP2.24
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-7-(2-amino-5-chlorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The IUPAC name of methyl (3S)-7-(2-amino-5-chlorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162684216) is methyl (3S)-7-(2-amino-5-chlorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for methyl (3S)-7-(2-amino-5-chlorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for methyl (3S)-7-(2-amino-5-chlorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is COC(=O)[C@@H]1CCC2CC(c3cc(Cl)ccc3N)=CC(=O)N21.
What is the InChIKey of methyl (3S)-7-(2-amino-5-chlorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The InChIKey is KFNFBAWMXXXFPB-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-22-16(21)14-5-3-11-6-9(7-15(20)19(11)14)12-8-10(17)2-4-13(12)18/h2,4,7-8,11,14H,3,5-6,18H2,1H3/t11?,14-/m0/s1.
What are the key properties of methyl (3S)-7-(2-amino-5-chlorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
methyl (3S)-7-(2-amino-5-chlorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate has a molecular weight of 320.78 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-7-(2-amino-5-chlorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 162684216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).