ethyl 2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylacetate

C9H18N2O4S — CID 115312338

IUPACethyl 2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)N1CCCC1CN
InChIInChI=1S/C9H18N2O4S/c1-2-15-9(12)7-16(13,14)11-5-3-4-8(11)6-10/h8H,2-7,10H2,1H3
InChIKeyIUCQNVWEEWOVRR-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.70
Rot. Bonds5

About ethyl 2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylacetate

ethyl 2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylacetate (PubChem CID 115312338) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylacetate
PubChem CID115312338
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Nameethyl 2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)N1CCCC1CN
InChIInChI=1S/C9H18N2O4S/c1-2-15-9(12)7-16(13,14)11-5-3-4-8(11)6-10/h8H,2-7,10H2,1H3
InChIKeyIUCQNVWEEWOVRR-UHFFFAOYSA-N
XLogP-0.70
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-ethoxy-2-oxoethyl)sulfonylpiperidine-2-carboxylate
CID 78953815
ethyl 2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)sulfonylacetate
CID 62273030
methyl 2-[2-(2-hydroxypropyl)pyrrolidin-1-yl]sulfonylacetate
CID 79547052
methyl 2-[2-(2-oxopropyl)pyrrolidin-1-yl]sulfonylacetate
CID 79546798
ethyl 2-[2-(2-hydroxycyclopentyl)piperidin-1-yl]sulfonylacetate
CID 79535733
ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate
CID 120711644
ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 115312454
methyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate
CID 116636738
2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid
CID 61459168
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylethyl]ethanesulfonamide
CID 119989090
1-(2-ethoxy-2-oxoethyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422077
ethyl 2-(3-hydroxypyrrolidin-1-yl)sulfonylacetate
CID 62917298

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylacetate?
The IUPAC name of ethyl 2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylacetate (CID 115312338) is ethyl 2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylacetate?
The canonical SMILES for ethyl 2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylacetate is CCOC(=O)CS(=O)(=O)N1CCCC1CN.
What is the InChIKey of ethyl 2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylacetate?
The InChIKey is IUCQNVWEEWOVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-2-15-9(12)7-16(13,14)11-5-3-4-8(11)6-10/h8H,2-7,10H2,1H3.
What are the key properties of ethyl 2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylacetate?
ethyl 2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylacetate has a molecular weight of 250.32 g/mol, XLogP of -0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylacetate is sourced from PubChem (CID 115312338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).