methyl (9S,9aS)-7-chloro-9-methyl-2,3,9,9a-tetrahydro-1H-fluorene-4-carboxylate

C16H17ClO2 — CID 177479303

IUPACmethyl (9S,9aS)-7-chloro-9-methyl-2,3,9,9a-tetrahydro-1H-fluorene-4-carboxylate
SMILESCOC(=O)C1=C2c3ccc(Cl)cc3[C@@H](C)[C@@H]2CCC1
InChIInChI=1S/C16H17ClO2/c1-9-11-4-3-5-13(16(18)19-2)15(11)12-7-6-10(17)8-14(9)12/h6-9,11H,3-5H2,1-2H3/t9-,11-/m0/s1
InChIKeyDJXQELAGUYEPRG-ONGXEEELSA-N
MW276.76 g/mol
LogP4.18
Rot. Bonds1

About methyl (9S,9aS)-7-chloro-9-methyl-2,3,9,9a-tetrahydro-1H-fluorene-4-carboxylate

methyl (9S,9aS)-7-chloro-9-methyl-2,3,9,9a-tetrahydro-1H-fluorene-4-carboxylate (PubChem CID 177479303) has the molecular formula C16H17ClO2 and a molecular weight of 276.76 g/mol. Its IUPAC name is methyl (9S,9aS)-7-chloro-9-methyl-2,3,9,9a-tetrahydro-1H-fluorene-4-carboxylate.

Molecular Properties

Compound Namemethyl (9S,9aS)-7-chloro-9-methyl-2,3,9,9a-tetrahydro-1H-fluorene-4-carboxylate
PubChem CID177479303
Molecular FormulaC16H17ClO2
Molecular Weight276.76 g/mol
Exact Mass276.09
IUPAC Namemethyl (9S,9aS)-7-chloro-9-methyl-2,3,9,9a-tetrahydro-1H-fluorene-4-carboxylate
SMILESCOC(=O)C1=C2c3ccc(Cl)cc3[C@@H](C)[C@@H]2CCC1
InChIInChI=1S/C16H17ClO2/c1-9-11-4-3-5-13(16(18)19-2)15(11)12-7-6-10(17)8-14(9)12/h6-9,11H,3-5H2,1-2H3/t9-,11-/m0/s1
InChIKeyDJXQELAGUYEPRG-ONGXEEELSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (9S,9aS)-7-chloro-9-methyl-2,3,9,9a-tetrahydro-1H-fluorene-4-carboxylate?
The IUPAC name of methyl (9S,9aS)-7-chloro-9-methyl-2,3,9,9a-tetrahydro-1H-fluorene-4-carboxylate (CID 177479303) is methyl (9S,9aS)-7-chloro-9-methyl-2,3,9,9a-tetrahydro-1H-fluorene-4-carboxylate.
What is the SMILES notation for methyl (9S,9aS)-7-chloro-9-methyl-2,3,9,9a-tetrahydro-1H-fluorene-4-carboxylate?
The canonical SMILES for methyl (9S,9aS)-7-chloro-9-methyl-2,3,9,9a-tetrahydro-1H-fluorene-4-carboxylate is COC(=O)C1=C2c3ccc(Cl)cc3[C@@H](C)[C@@H]2CCC1.
What is the InChIKey of methyl (9S,9aS)-7-chloro-9-methyl-2,3,9,9a-tetrahydro-1H-fluorene-4-carboxylate?
The InChIKey is DJXQELAGUYEPRG-ONGXEEELSA-N. The full InChI is InChI=1S/C16H17ClO2/c1-9-11-4-3-5-13(16(18)19-2)15(11)12-7-6-10(17)8-14(9)12/h6-9,11H,3-5H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of methyl (9S,9aS)-7-chloro-9-methyl-2,3,9,9a-tetrahydro-1H-fluorene-4-carboxylate?
methyl (9S,9aS)-7-chloro-9-methyl-2,3,9,9a-tetrahydro-1H-fluorene-4-carboxylate has a molecular weight of 276.76 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S,9aS)-7-chloro-9-methyl-2,3,9,9a-tetrahydro-1H-fluorene-4-carboxylate is sourced from PubChem (CID 177479303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).