[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

C20H28N2O6S — CID 3959551

IUPAC[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H28N2O6S/c1-14(19(23)21-16-7-3-4-8-16)28-20(24)15-9-10-17(27-2)18(13-15)29(25,26)22-11-5-6-12-22/h9-10,13-14,16H,3-8,11-12H2,1-2H3,(H,21,23)
InChIKeyYDUIRVPEEHVRGP-UHFFFAOYSA-N
MW424.52 g/mol
LogP2.08
Rot. Bonds7

About [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 3959551) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID3959551
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H28N2O6S/c1-14(19(23)21-16-7-3-4-8-16)28-20(24)15-9-10-17(27-2)18(13-15)29(25,26)22-11-5-6-12-22/h9-10,13-14,16H,3-8,11-12H2,1-2H3,(H,21,23)
InChIKeyYDUIRVPEEHVRGP-UHFFFAOYSA-N
XLogP2.08
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42899177
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26009077
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
CID 46649142
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 24982903
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
CID 46648957
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722389
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596350
[1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 42901625
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596363
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596359
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7991178
[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42898260

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (CID 3959551) is [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(C(=O)OC(C)C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is YDUIRVPEEHVRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-14(19(23)21-16-7-3-4-8-16)28-20(24)15-9-10-17(27-2)18(13-15)29(25,26)22-11-5-6-12-22/h9-10,13-14,16H,3-8,11-12H2,1-2H3,(H,21,23).
What are the key properties of [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 424.52 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3959551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).