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

C16H19N3O3 — CID 11889776

IUPACmethyl (1S,3S,8R)-5'-amino-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C(=O)Nc3ccc(N)cc32)N2CCC[C@H]12
InChIInChI=1S/C16H19N3O3/c1-22-14(20)10-8-16(19-6-2-3-13(10)19)11-7-9(17)4-5-12(11)18-15(16)21/h4-5,7,10,13H,2-3,6,8,17H2,1H3,(H,18,21)/t10-,13+,16-/m0/s1
InChIKeyUTIANWNXFPNUBS-WNMQOVRZSA-N
MW301.35 g/mol
LogP1.07
Rot. Bonds1

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

methyl (1S,3S,8R)-5'-amino-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate (PubChem CID 11889776) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is methyl (1S,3S,8R)-5'-amino-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,8R)-5'-amino-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
PubChem CID11889776
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Namemethyl (1S,3S,8R)-5'-amino-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C(=O)Nc3ccc(N)cc32)N2CCC[C@H]12
InChIInChI=1S/C16H19N3O3/c1-22-14(20)10-8-16(19-6-2-3-13(10)19)11-7-9(17)4-5-12(11)18-15(16)21/h4-5,7,10,13H,2-3,6,8,17H2,1H3,(H,18,21)/t10-,13+,16-/m0/s1
InChIKeyUTIANWNXFPNUBS-WNMQOVRZSA-N
XLogP1.07
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 129408698
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
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 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate
CID 4913121
methyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate
CID 42506772
methyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
CID 146256432
methyl 2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 14350171
methyl (1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 10921169
methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43473909
4-amino-2-(1-chloro-3-methoxycarbonylpyrrolidin-2-yl)benzenesulfinic acid
CID 89132200
2'-tert-butyl-5-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4974802

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,8R)-5'-amino-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
The IUPAC name of methyl (1S,3S,8R)-5'-amino-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate (CID 11889776) is methyl (1S,3S,8R)-5'-amino-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,8R)-5'-amino-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
The canonical SMILES for methyl (1S,3S,8R)-5'-amino-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)Nc3ccc(N)cc32)N2CCC[C@H]12.
What is the InChIKey of methyl (1S,3S,8R)-5'-amino-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
The InChIKey is UTIANWNXFPNUBS-WNMQOVRZSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-22-14(20)10-8-16(19-6-2-3-13(10)19)11-7-9(17)4-5-12(11)18-15(16)21/h4-5,7,10,13H,2-3,6,8,17H2,1H3,(H,18,21)/t10-,13+,16-/m0/s1.
What are the key properties of methyl (1S,3S,8R)-5'-amino-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
methyl (1S,3S,8R)-5'-amino-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,8R)-5'-amino-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate is sourced from PubChem (CID 11889776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).