[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C19H26N2O5S — CID 2553647

IUPAC[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESC[C@@H]1CCCCN1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H26N2O5S/c1-15-6-2-3-13-21(15)18(22)14-26-19(23)16-7-9-17(10-8-16)27(24,25)20-11-4-5-12-20/h7-10,15H,2-6,11-14H2,1H3/t15-/m1/s1
InChIKeyDOTSQVNWBPGLIA-OAHLLOKOSA-N
MW394.49 g/mol
LogP2.03
Rot. Bonds5

About [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2553647) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2553647
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESC[C@@H]1CCCCN1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H26N2O5S/c1-15-6-2-3-13-21(15)18(22)14-26-19(23)16-7-9-17(10-8-16)27(24,25)20-11-4-5-12-20/h7-10,15H,2-6,11-14H2,1H3/t15-/m1/s1
InChIKeyDOTSQVNWBPGLIA-OAHLLOKOSA-N
XLogP2.03
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501656
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377104
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531649
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981241
[(2R)-2-methylpiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 8502455
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 41124161
(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553743
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678609
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392624
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830653

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2553647) is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is C[C@@H]1CCCCN1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is DOTSQVNWBPGLIA-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-15-6-2-3-13-21(15)18(22)14-26-19(23)16-7-9-17(10-8-16)27(24,25)20-11-4-5-12-20/h7-10,15H,2-6,11-14H2,1H3/t15-/m1/s1.
What are the key properties of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 394.49 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2553647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).