methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate

C16H22O2 — CID 24982154

IUPACmethyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](c2ccccc2)[C@H](C)C1(C)C
InChIInChI=1S/C16H22O2/c1-11-13(12-8-6-5-7-9-12)10-14(15(17)18-4)16(11,2)3/h5-9,11,13-14H,10H2,1-4H3/t11-,13+,14-/m0/s1
InChIKeyGJIKMPIOHAWERW-YUTCNCBUSA-N
MW246.35 g/mol
LogP3.63
Rot. Bonds2

About methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate

methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate (PubChem CID 24982154) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
PubChem CID24982154
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](c2ccccc2)[C@H](C)C1(C)C
InChIInChI=1S/C16H22O2/c1-11-13(12-8-6-5-7-9-12)10-14(15(17)18-4)16(11,2)3/h5-9,11,13-14H,10H2,1-4H3/t11-,13+,14-/m0/s1
InChIKeyGJIKMPIOHAWERW-YUTCNCBUSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate (CID 24982154) is methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate is COC(=O)[C@@H]1C[C@@H](c2ccccc2)[C@H](C)C1(C)C.
What is the InChIKey of methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate?
The InChIKey is GJIKMPIOHAWERW-YUTCNCBUSA-N. The full InChI is InChI=1S/C16H22O2/c1-11-13(12-8-6-5-7-9-12)10-14(15(17)18-4)16(11,2)3/h5-9,11,13-14H,10H2,1-4H3/t11-,13+,14-/m0/s1.
What are the key properties of methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate?
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate has a molecular weight of 246.35 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 24982154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).