[2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate

C22H31NO4 — CID 155065254

IUPAC[2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CC[C@H](C)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H31NO4/c1-16-12-13-23(22(25)15-26-17(2)24)21(16)14-27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-7,16,19-21H,8-15H2,1-2H3/t16-,19?,20?,21-/m0/s1
InChIKeyXUUPRMCQIUYLSN-AOUGCYQESA-N
MW373.49 g/mol
LogP3.53
Rot. Bonds6

About [2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate

[2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate (PubChem CID 155065254) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is [2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate
PubChem CID155065254
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name[2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CC[C@H](C)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H31NO4/c1-16-12-13-23(22(25)15-26-17(2)24)21(16)14-27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-7,16,19-21H,8-15H2,1-2H3/t16-,19?,20?,21-/m0/s1
InChIKeyXUUPRMCQIUYLSN-AOUGCYQESA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate (CID 155065254) is [2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)N1CC[C@H](C)[C@@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of [2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate?
The InChIKey is XUUPRMCQIUYLSN-AOUGCYQESA-N. The full InChI is InChI=1S/C22H31NO4/c1-16-12-13-23(22(25)15-26-17(2)24)21(16)14-27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-7,16,19-21H,8-15H2,1-2H3/t16-,19?,20?,21-/m0/s1.
What are the key properties of [2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate?
[2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate has a molecular weight of 373.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 155065254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).