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

C18H22N2O3 — CID 11899106

IUPACethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@]2(C(=O)Nc3ccc(C)cc32)N2CCC[C@H]12
InChIInChI=1S/C18H22N2O3/c1-3-23-16(21)12-10-18(20-8-4-5-15(12)20)13-9-11(2)6-7-14(13)19-17(18)22/h6-7,9,12,15H,3-5,8,10H2,1-2H3,(H,19,22)/t12-,15-,18+/m1/s1
InChIKeyOADUTSIQQFOQFS-DWQUBVKVSA-N
MW314.39 g/mol
LogP2.19
Rot. Bonds2

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

ethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate (PubChem CID 11899106) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
PubChem CID11899106
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nameethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@]2(C(=O)Nc3ccc(C)cc32)N2CCC[C@H]12
InChIInChI=1S/C18H22N2O3/c1-3-23-16(21)12-10-18(20-8-4-5-15(12)20)13-9-11(2)6-7-14(13)19-17(18)22/h6-7,9,12,15H,3-5,8,10H2,1-2H3,(H,19,22)/t12-,15-,18+/m1/s1
InChIKeyOADUTSIQQFOQFS-DWQUBVKVSA-N
XLogP2.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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 (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 (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 129408698
ethyl (1'R,3R,8'R)-5-methyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-1'-carboxylate
CID 11899109
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 spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,1'-cyclopentane]-1-carboxylate
CID 4913249
ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 142193926
cis-ethyl (1S,2R)-2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 12917208
CID 4837543
CID 4837543
ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate
CID 98072707
ethyl 2-morpholin-4-ylcyclopentane-1-carboxylate
CID 156806223
ethyl 4-[(3R,3'aS,8'aS,8'bS)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate
CID 124763090

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
The IUPAC name of ethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate (CID 11899106) is ethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate.
What is the SMILES notation for ethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
The canonical SMILES for ethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate is CCOC(=O)[C@@H]1C[C@]2(C(=O)Nc3ccc(C)cc32)N2CCC[C@H]12.
What is the InChIKey of ethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
The InChIKey is OADUTSIQQFOQFS-DWQUBVKVSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-23-16(21)12-10-18(20-8-4-5-15(12)20)13-9-11(2)6-7-14(13)19-17(18)22/h6-7,9,12,15H,3-5,8,10H2,1-2H3,(H,19,22)/t12-,15-,18+/m1/s1.
What are the key properties of ethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
ethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate is sourced from PubChem (CID 11899106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).