methyl [(2R,4S)-1-acetyl-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-yl]methanesulfonate

C17H25NO6S — CID 175189978

IUPACmethyl [(2R,4S)-1-acetyl-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-yl]methanesulfonate
SMILESCCOc1cc([C@@H]2C[C@H](CS(=O)(=O)OC)N(C(C)=O)C2)ccc1OC
InChIInChI=1S/C17H25NO6S/c1-5-24-17-9-13(6-7-16(17)22-3)14-8-15(11-25(20,21)23-4)18(10-14)12(2)19/h6-7,9,14-15H,5,8,10-11H2,1-4H3/t14-,15-/m1/s1
InChIKeyVVBGDRQFKGKXCA-HUUCEWRRSA-N
MW371.46 g/mol
LogP1.77
Rot. Bonds7

About methyl [(2R,4S)-1-acetyl-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-yl]methanesulfonate

methyl [(2R,4S)-1-acetyl-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-yl]methanesulfonate (PubChem CID 175189978) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is methyl [(2R,4S)-1-acetyl-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-yl]methanesulfonate.

Molecular Properties

Compound Namemethyl [(2R,4S)-1-acetyl-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-yl]methanesulfonate
PubChem CID175189978
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Namemethyl [(2R,4S)-1-acetyl-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-yl]methanesulfonate
SMILESCCOc1cc([C@@H]2C[C@H](CS(=O)(=O)OC)N(C(C)=O)C2)ccc1OC
InChIInChI=1S/C17H25NO6S/c1-5-24-17-9-13(6-7-16(17)22-3)14-8-15(11-25(20,21)23-4)18(10-14)12(2)19/h6-7,9,14-15H,5,8,10-11H2,1-4H3/t14-,15-/m1/s1
InChIKeyVVBGDRQFKGKXCA-HUUCEWRRSA-N
XLogP1.77
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl [(2R,4S)-1-acetyl-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-yl]methanesulfonate?
The IUPAC name of methyl [(2R,4S)-1-acetyl-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-yl]methanesulfonate (CID 175189978) is methyl [(2R,4S)-1-acetyl-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-yl]methanesulfonate.
What is the SMILES notation for methyl [(2R,4S)-1-acetyl-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-yl]methanesulfonate?
The canonical SMILES for methyl [(2R,4S)-1-acetyl-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-yl]methanesulfonate is CCOc1cc([C@@H]2C[C@H](CS(=O)(=O)OC)N(C(C)=O)C2)ccc1OC.
What is the InChIKey of methyl [(2R,4S)-1-acetyl-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-yl]methanesulfonate?
The InChIKey is VVBGDRQFKGKXCA-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-5-24-17-9-13(6-7-16(17)22-3)14-8-15(11-25(20,21)23-4)18(10-14)12(2)19/h6-7,9,14-15H,5,8,10-11H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of methyl [(2R,4S)-1-acetyl-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-yl]methanesulfonate?
methyl [(2R,4S)-1-acetyl-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-yl]methanesulfonate has a molecular weight of 371.46 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(2R,4S)-1-acetyl-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-yl]methanesulfonate is sourced from PubChem (CID 175189978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).