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

C16H18N2O3 — CID 42506772

IUPACmethyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CCCN2C[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C16H18N2O3/c1-21-14(19)13-12-7-4-8-18(12)9-16(13)10-5-2-3-6-11(10)17-15(16)20/h2-3,5-6,12-13H,4,7-9H2,1H3,(H,17,20)/t12-,13-,16-/m0/s1
InChIKeySACUHBGXWYEFEY-XEZPLFJOSA-N
MW286.33 g/mol
LogP1.14
Rot. Bonds1

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

methyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate (PubChem CID 42506772) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate
PubChem CID42506772
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CCCN2C[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C16H18N2O3/c1-21-14(19)13-12-7-4-8-18(12)9-16(13)10-5-2-3-6-11(10)17-15(16)20/h2-3,5-6,12-13H,4,7-9H2,1H3,(H,17,20)/t12-,13-,16-/m0/s1
InChIKeySACUHBGXWYEFEY-XEZPLFJOSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate?
The IUPAC name of methyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate (CID 42506772) is methyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate?
The canonical SMILES for methyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate is COC(=O)[C@@H]1[C@@H]2CCCN2C[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of methyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate?
The InChIKey is SACUHBGXWYEFEY-XEZPLFJOSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-21-14(19)13-12-7-4-8-18(12)9-16(13)10-5-2-3-6-11(10)17-15(16)20/h2-3,5-6,12-13H,4,7-9H2,1H3,(H,17,20)/t12-,13-,16-/m0/s1.
What are the key properties of methyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate?
methyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate is sourced from PubChem (CID 42506772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).