2-fluoroethyl (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C21H30FNO3 — CID 154681375

IUPAC2-fluoroethyl (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OCCF)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H30FNO3/c1-16-11-13-23(21(24)25-14-12-22)20(16)15-26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-6,16,18-20H,7-15H2,1H3/t16-,18?,19?,20-/m0/s1
InChIKeyLYLLJXGRDNUISO-ACAXCVFMSA-N
MW363.47 g/mol
LogP4.55
Rot. Bonds6

About 2-fluoroethyl (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

2-fluoroethyl (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 154681375) has the molecular formula C21H30FNO3 and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-fluoroethyl (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID154681375
Molecular FormulaC21H30FNO3
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC Name2-fluoroethyl (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OCCF)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H30FNO3/c1-16-11-13-23(21(24)25-14-12-22)20(16)15-26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-6,16,18-20H,7-15H2,1H3/t16-,18?,19?,20-/m0/s1
InChIKeyLYLLJXGRDNUISO-ACAXCVFMSA-N
XLogP4.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of 2-fluoroethyl (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 154681375) is 2-fluoroethyl (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-fluoroethyl (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-fluoroethyl (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is C[C@H]1CCN(C(=O)OCCF)[C@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of 2-fluoroethyl (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is LYLLJXGRDNUISO-ACAXCVFMSA-N. The full InChI is InChI=1S/C21H30FNO3/c1-16-11-13-23(21(24)25-14-12-22)20(16)15-26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-6,16,18-20H,7-15H2,1H3/t16-,18?,19?,20-/m0/s1.
What are the key properties of 2-fluoroethyl (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
2-fluoroethyl (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 363.47 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl (2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154681375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).