methyl (3aS,8bR)-5-(methylamino)-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate

C14H18N2O2 — CID 159739944

IUPACmethyl (3aS,8bR)-5-(methylamino)-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate
SMILESCNc1cccc2c1C[C@H]1[C@@H]2CCN1C(=O)OC
InChIInChI=1S/C14H18N2O2/c1-15-12-5-3-4-9-10-6-7-16(14(17)18-2)13(10)8-11(9)12/h3-5,10,13,15H,6-8H2,1-2H3/t10-,13+/m1/s1
InChIKeyNFCKREBWGXONEB-MFKMUULPSA-N
MW246.31 g/mol
LogP2.21
Rot. Bonds1

About methyl (3aS,8bR)-5-(methylamino)-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate

methyl (3aS,8bR)-5-(methylamino)-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate (PubChem CID 159739944) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl (3aS,8bR)-5-(methylamino)-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8bR)-5-(methylamino)-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate
PubChem CID159739944
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namemethyl (3aS,8bR)-5-(methylamino)-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate
SMILESCNc1cccc2c1C[C@H]1[C@@H]2CCN1C(=O)OC
InChIInChI=1S/C14H18N2O2/c1-15-12-5-3-4-9-10-6-7-16(14(17)18-2)13(10)8-11(9)12/h3-5,10,13,15H,6-8H2,1-2H3/t10-,13+/m1/s1
InChIKeyNFCKREBWGXONEB-MFKMUULPSA-N
XLogP2.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (3aS,8bR)-5-(methylamino)-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate with MolForge

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Related Compounds

2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 156571981
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CID 19021486
methyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70309495
methyl (6aR,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 67885465
methyl (4aS,9aR)-8-fluoro-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate
CID 135008085
methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 67885308
methyl 7-(methoxycarbonylamino)-4-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
CID 19908928
9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59454334
methyl 1-[2-(methylamino)benzoyl]piperidine-2-carboxylate
CID 61377854
methyl (3aR,7R,7aS)-5-oxo-7-phenyl-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 134952036
methyl 1a,6b-dihydro-1H-cyclopropa[b]indole-2-carboxylate
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methyl 2-(2-hydroxycyclopentyl)pyrrolidine-1-carboxylate
CID 79544161

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8bR)-5-(methylamino)-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate?
The IUPAC name of methyl (3aS,8bR)-5-(methylamino)-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate (CID 159739944) is methyl (3aS,8bR)-5-(methylamino)-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (3aS,8bR)-5-(methylamino)-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate?
The canonical SMILES for methyl (3aS,8bR)-5-(methylamino)-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate is CNc1cccc2c1C[C@H]1[C@@H]2CCN1C(=O)OC.
What is the InChIKey of methyl (3aS,8bR)-5-(methylamino)-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate?
The InChIKey is NFCKREBWGXONEB-MFKMUULPSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-15-12-5-3-4-9-10-6-7-16(14(17)18-2)13(10)8-11(9)12/h3-5,10,13,15H,6-8H2,1-2H3/t10-,13+/m1/s1.
What are the key properties of methyl (3aS,8bR)-5-(methylamino)-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate?
methyl (3aS,8bR)-5-(methylamino)-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8bR)-5-(methylamino)-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate is sourced from PubChem (CID 159739944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).