methyl (4aS,9aR)-8-fluoro-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate

C14H16FNO2 — CID 135008085

IUPACmethyl (4aS,9aR)-8-fluoro-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate
SMILESCOC(=O)N1c2c(F)cccc2[C@@H]2CCCC[C@H]21
InChIInChI=1S/C14H16FNO2/c1-18-14(17)16-12-8-3-2-5-9(12)10-6-4-7-11(15)13(10)16/h4,6-7,9,12H,2-3,5,8H2,1H3/t9-,12+/m0/s1
InChIKeyXQMREULWPMLINE-JOYOIKCWSA-N
MW249.28 g/mol
LogP3.44
Rot. Bonds

About methyl (4aS,9aR)-8-fluoro-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate

methyl (4aS,9aR)-8-fluoro-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate (PubChem CID 135008085) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is methyl (4aS,9aR)-8-fluoro-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,9aR)-8-fluoro-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate
PubChem CID135008085
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Namemethyl (4aS,9aR)-8-fluoro-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate
SMILESCOC(=O)N1c2c(F)cccc2[C@@H]2CCCC[C@H]21
InChIInChI=1S/C14H16FNO2/c1-18-14(17)16-12-8-3-2-5-9(12)10-6-4-7-11(15)13(10)16/h4,6-7,9,12H,2-3,5,8H2,1H3/t9-,12+/m0/s1
InChIKeyXQMREULWPMLINE-JOYOIKCWSA-N
XLogP3.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,9aR)-8-fluoro-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate?
The IUPAC name of methyl (4aS,9aR)-8-fluoro-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate (CID 135008085) is methyl (4aS,9aR)-8-fluoro-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate.
What is the SMILES notation for methyl (4aS,9aR)-8-fluoro-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate?
The canonical SMILES for methyl (4aS,9aR)-8-fluoro-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate is COC(=O)N1c2c(F)cccc2[C@@H]2CCCC[C@H]21.
What is the InChIKey of methyl (4aS,9aR)-8-fluoro-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate?
The InChIKey is XQMREULWPMLINE-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-18-14(17)16-12-8-3-2-5-9(12)10-6-4-7-11(15)13(10)16/h4,6-7,9,12H,2-3,5,8H2,1H3/t9-,12+/m0/s1.
What are the key properties of methyl (4aS,9aR)-8-fluoro-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate?
methyl (4aS,9aR)-8-fluoro-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate has a molecular weight of 249.28 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,9aR)-8-fluoro-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate is sourced from PubChem (CID 135008085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).