ethyl 1-(3-amino-4-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylate

C13H25N3O4S — CID 103576447

IUPACethyl 1-(3-amino-4-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)N2CC(C)C(N)C2)C1
InChIInChI=1S/C13H25N3O4S/c1-3-20-13(17)11-5-4-6-15(8-11)21(18,19)16-7-10(2)12(14)9-16/h10-12H,3-9,14H2,1-2H3
InChIKeyBXTXVZYSMUZEQL-UHFFFAOYSA-N
MW319.43 g/mol
LogP-0.21
Rot. Bonds4

About ethyl 1-(3-amino-4-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylate

ethyl 1-(3-amino-4-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylate (PubChem CID 103576447) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is ethyl 1-(3-amino-4-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-amino-4-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylate
PubChem CID103576447
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Nameethyl 1-(3-amino-4-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)N2CC(C)C(N)C2)C1
InChIInChI=1S/C13H25N3O4S/c1-3-20-13(17)11-5-4-6-15(8-11)21(18,19)16-7-10(2)12(14)9-16/h10-12H,3-9,14H2,1-2H3
InChIKeyBXTXVZYSMUZEQL-UHFFFAOYSA-N
XLogP-0.21
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylate
CID 81318780
ethyl 1-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpiperidine-3-carboxylate
CID 79031630
ethyl 1-[(3R)-3-methylpiperazin-1-yl]sulfonylpiperidine-3-carboxylate
CID 104975088
ethyl (3R)-1-(2-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxylate
CID 81308957
ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate
CID 115536187
ethyl (3S)-1-(methylsulfonylmethylsulfonyl)piperidine-3-carboxylate
CID 82843374
ethyl 1-(2-hydroxyethylsulfamoyl)piperidine-3-carboxylate
CID 43502024
ethyl 1-(1-aminopropan-2-ylsulfamoyl)piperidine-3-carboxylate
CID 63730934
2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid
CID 43173165
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-amino-4-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-amino-4-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylate (CID 103576447) is ethyl 1-(3-amino-4-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-amino-4-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-amino-4-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)N2CC(C)C(N)C2)C1.
What is the InChIKey of ethyl 1-(3-amino-4-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylate?
The InChIKey is BXTXVZYSMUZEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4S/c1-3-20-13(17)11-5-4-6-15(8-11)21(18,19)16-7-10(2)12(14)9-16/h10-12H,3-9,14H2,1-2H3.
What are the key properties of ethyl 1-(3-amino-4-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(3-amino-4-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylate has a molecular weight of 319.43 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-amino-4-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 103576447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).