methyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate

C10H15NO3 — CID 95654605

IUPACmethyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C(=O)CCC[C@H]2N1
InChIInChI=1S/C10H15NO3/c1-14-10(13)8-5-6-7(11-8)3-2-4-9(6)12/h6-8,11H,2-5H2,1H3/t6-,7-,8+/m1/s1
InChIKeyNOSXPPLQXYUORL-PRJMDXOYSA-N
MW197.23 g/mol
LogP0.26
Rot. Bonds1

About methyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 95654605) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID95654605
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C(=O)CCC[C@H]2N1
InChIInChI=1S/C10H15NO3/c1-14-10(13)8-5-6-7(11-8)3-2-4-9(6)12/h6-8,11H,2-5H2,1H3/t6-,7-,8+/m1/s1
InChIKeyNOSXPPLQXYUORL-PRJMDXOYSA-N
XLogP0.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
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CID 89197432
methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 43811016
methyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid
CID 157328179
methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate
CID 22298152
methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate
CID 118562850
methyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate
CID 65170998
methyl 2-tert-butyl-6-oxocyclohexane-1-carboxylate
CID 15934054
trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate
CID 177497009
methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate
CID 71336959
methyl 3-[2-(2-oxocyclopentyl)pyrrolidin-1-yl]propanoate
CID 79544027
methyl 5-cyclopentylmorpholine-3-carboxylate
CID 105466772

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate (CID 95654605) is methyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@H]2C(=O)CCC[C@H]2N1.
What is the InChIKey of methyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is NOSXPPLQXYUORL-PRJMDXOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-14-10(13)8-5-6-7(11-8)3-2-4-9(6)12/h6-8,11H,2-5H2,1H3/t6-,7-,8+/m1/s1.
What are the key properties of methyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 95654605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).