2-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]imidazolidin-1-yl]ethyl methanesulfonate

C14H29N3O3S — CID 87846097

IUPAC2-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]imidazolidin-1-yl]ethyl methanesulfonate
SMILESC[C@@H]1CCCN1CCCN1CCN(CCOS(C)(=O)=O)C1
InChIInChI=1S/C14H29N3O3S/c1-14-5-3-7-17(14)8-4-6-15-9-10-16(13-15)11-12-20-21(2,18)19/h14H,3-13H2,1-2H3/t14-/m1/s1
InChIKeyDHZUPQFVOPBCII-CQSZACIVSA-N
MW319.47 g/mol
LogP0.41
Rot. Bonds8

About 2-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]imidazolidin-1-yl]ethyl methanesulfonate

2-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]imidazolidin-1-yl]ethyl methanesulfonate (PubChem CID 87846097) has the molecular formula C14H29N3O3S and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]imidazolidin-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]imidazolidin-1-yl]ethyl methanesulfonate
PubChem CID87846097
Molecular FormulaC14H29N3O3S
Molecular Weight319.47 g/mol
Exact Mass319.19
IUPAC Name2-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]imidazolidin-1-yl]ethyl methanesulfonate
SMILESC[C@@H]1CCCN1CCCN1CCN(CCOS(C)(=O)=O)C1
InChIInChI=1S/C14H29N3O3S/c1-14-5-3-7-17(14)8-4-6-15-9-10-16(13-15)11-12-20-21(2,18)19/h14H,3-13H2,1-2H3/t14-/m1/s1
InChIKeyDHZUPQFVOPBCII-CQSZACIVSA-N
XLogP0.41
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 50.41
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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Related Compounds

1,3-bis[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]imidazolidine
CID 69468960
1-methyl-4-[3-[3-[3-(2-methylpiperidin-1-yl)propyl]imidazolidin-1-yl]propyl]piperazine
CID 69465572
2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate
CID 102373998
1-methyl-4-[3-(2-methylpiperidin-1-yl)propyl]piperazine
CID 174676433
1-heptyl-2-methylpyrrolidine;methanesulfonic acid
CID 175584058
N'-[3-(2-methylpyrrolidin-1-yl)propyl]-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine
CID 143268112
1-(2-ethoxyethyl)-2-methylpyrrolidine
CID 175912703
1-butyl-2-methylpyrrolidine;hydrobromide
CID 174642317
3-(2-methylpiperidin-1-yl)propane-1-sulfonyl chloride
CID 102548986
1-dodecyl-2-methylpiperidine;methanesulfonic acid
CID 175583651
1-(3-bromopropyl)-2-methylpyrrolidine;hydrobromide
CID 77189705
1-[2-(2-chloroethoxy)ethyl]-2-methylpyrrolidine
CID 63665888

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]imidazolidin-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]imidazolidin-1-yl]ethyl methanesulfonate (CID 87846097) is 2-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]imidazolidin-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]imidazolidin-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]imidazolidin-1-yl]ethyl methanesulfonate is C[C@@H]1CCCN1CCCN1CCN(CCOS(C)(=O)=O)C1.
What is the InChIKey of 2-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]imidazolidin-1-yl]ethyl methanesulfonate?
The InChIKey is DHZUPQFVOPBCII-CQSZACIVSA-N. The full InChI is InChI=1S/C14H29N3O3S/c1-14-5-3-7-17(14)8-4-6-15-9-10-16(13-15)11-12-20-21(2,18)19/h14H,3-13H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]imidazolidin-1-yl]ethyl methanesulfonate?
2-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]imidazolidin-1-yl]ethyl methanesulfonate has a molecular weight of 319.47 g/mol, XLogP of 0.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]imidazolidin-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 87846097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).