methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate

C16H18N2O3 — CID 129408698

IUPACmethyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12
InChIInChI=1S/C16H18N2O3/c1-21-14(19)10-9-16(18-8-4-7-13(10)18)11-5-2-3-6-12(11)17-15(16)20/h2-3,5-6,10,13H,4,7-9H2,1H3,(H,17,20)/t10-,13-,16-/m0/s1
InChIKeyGILNPVJKDQWNGY-NKFCBESUSA-N
MW286.33 g/mol
LogP1.49
Rot. Bonds1

About methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate

methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate (PubChem CID 129408698) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
PubChem CID129408698
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12
InChIInChI=1S/C16H18N2O3/c1-21-14(19)10-9-16(18-8-4-7-13(10)18)11-5-2-3-6-12(11)17-15(16)20/h2-3,5-6,10,13H,4,7-9H2,1H3,(H,17,20)/t10-,13-,16-/m0/s1
InChIKeyGILNPVJKDQWNGY-NKFCBESUSA-N
XLogP1.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1S,3S,8R)-5'-amino-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 11889776
ethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 11899106
methyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 168556657
methyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate
CID 42506772
ethyl (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 7353455
methyl (2'R,3R,5'R)-2-oxo-5'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 162648038
methyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate
CID 101146826
methyl (2R,3S)-1-methyl-2-phenylpiperidine-3-carboxylate
CID 150173428
CID 163066440
CID 163066440
methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 83283948
methyl 2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 14350171
methyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 19848647

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
The IUPAC name of methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate (CID 129408698) is methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
The canonical SMILES for methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate is COC(=O)[C@H]1C[C@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12.
What is the InChIKey of methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
The InChIKey is GILNPVJKDQWNGY-NKFCBESUSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-21-14(19)10-9-16(18-8-4-7-13(10)18)11-5-2-3-6-12(11)17-15(16)20/h2-3,5-6,10,13H,4,7-9H2,1H3,(H,17,20)/t10-,13-,16-/m0/s1.
What are the key properties of methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate is sourced from PubChem (CID 129408698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).