methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate

C13H19NO3S — CID 97054784

IUPACmethyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate
SMILESCOC[C@@H]1CCCN1Cc1ccsc1C(=O)OC
InChIInChI=1S/C13H19NO3S/c1-16-9-11-4-3-6-14(11)8-10-5-7-18-12(10)13(15)17-2/h5,7,11H,3-4,6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyMRCDMOPIDZDOBL-NSHDSACASA-N
MW269.37 g/mol
LogP2.15
Rot. Bonds5

About methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate

methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate (PubChem CID 97054784) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate
PubChem CID97054784
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namemethyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate
SMILESCOC[C@@H]1CCCN1Cc1ccsc1C(=O)OC
InChIInChI=1S/C13H19NO3S/c1-16-9-11-4-3-6-14(11)8-10-5-7-18-12(10)13(15)17-2/h5,7,11H,3-4,6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyMRCDMOPIDZDOBL-NSHDSACASA-N
XLogP2.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid
CID 113441793
[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 71150761
methyl 3-(pyrrol-1-ylmethyl)thiophene-2-carboxylate
CID 14910424
3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639879
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639561
methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate
CID 82969492
3-[[4-(methoxymethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63973293
5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 58714770
5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-methylbenzamide
CID 70846094
methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 43574438
3-[(3-methoxypiperidin-1-yl)methyl]thiophene-2-carbohydrazide
CID 102968725
methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzoate
CID 70955367

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate (CID 97054784) is methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate is COC[C@@H]1CCCN1Cc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate?
The InChIKey is MRCDMOPIDZDOBL-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO3S/c1-16-9-11-4-3-6-14(11)8-10-5-7-18-12(10)13(15)17-2/h5,7,11H,3-4,6,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate?
methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 97054784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).