2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl methanesulfonate

C14H21NO4S — CID 139816587

IUPAC2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCOc1ccc(C2(CCOS(C)(=O)=O)CCNC2)cc1
InChIInChI=1S/C14H21NO4S/c1-18-13-5-3-12(4-6-13)14(7-9-15-11-14)8-10-19-20(2,16)17/h3-6,15H,7-11H2,1-2H3
InChIKeyZWAKWUXFFKCNMN-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.29
Rot. Bonds6

About 2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl methanesulfonate

2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 139816587) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID139816587
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCOc1ccc(C2(CCOS(C)(=O)=O)CCNC2)cc1
InChIInChI=1S/C14H21NO4S/c1-18-13-5-3-12(4-6-13)14(7-9-15-11-14)8-10-19-20(2,16)17/h3-6,15H,7-11H2,1-2H3
InChIKeyZWAKWUXFFKCNMN-UHFFFAOYSA-N
XLogP1.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethyl)-3-phenylpyrrolidine
CID 154163341
3-[2-(4-methoxyphenoxy)ethyl]-3-phenylazetidine
CID 79451136
2-[(4-methoxyphenyl)methyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate
CID 86656093
propyl 4-(4-methoxyphenyl)piperidine-4-carboxylate
CID 20544109
N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]formamide
CID 110477111
(E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine
CID 70630529
2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate
CID 11121773
N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 113090768
3-ethyl-N-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 63140483
N-[[1-(4-methoxyphenyl)cycloheptyl]methyl]cyclopropanamine
CID 62595322
1-methoxy-4-[1-(2-methylprop-2-enyl)cyclohexyl]benzene
CID 146167664
2-[1-(4-methoxyphenyl)cyclopropyl]acetonitrile
CID 58155388

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl methanesulfonate (CID 139816587) is 2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl methanesulfonate is COc1ccc(C2(CCOS(C)(=O)=O)CCNC2)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is ZWAKWUXFFKCNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-18-13-5-3-12(4-6-13)14(7-9-15-11-14)8-10-19-20(2,16)17/h3-6,15H,7-11H2,1-2H3.
What are the key properties of 2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 299.39 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 139816587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).