[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate

C21H28N2O7S — CID 42900365

IUPAC[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
SMILESCC(OC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCC1
InChIInChI=1S/C21H28N2O7S/c1-14(20(24)22-15-5-2-3-6-15)30-21(25)17-7-4-10-23(17)31(26,27)16-8-9-18-19(13-16)29-12-11-28-18/h8-9,13-15,17H,2-7,10-12H2,1H3,(H,22,24)
InChIKeyFUOZPHMKBIKZHI-UHFFFAOYSA-N
MW452.53 g/mol
LogP1.60
Rot. Bonds6

About [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate

[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 42900365) has the molecular formula C21H28N2O7S and a molecular weight of 452.53 g/mol. Its IUPAC name is [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID42900365
Molecular FormulaC21H28N2O7S
Molecular Weight452.53 g/mol
Exact Mass452.16
IUPAC Name[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
SMILESCC(OC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCC1
InChIInChI=1S/C21H28N2O7S/c1-14(20(24)22-15-5-2-3-6-15)30-21(25)17-7-4-10-23(17)31(26,27)16-8-9-18-19(13-16)29-12-11-28-18/h8-9,13-15,17H,2-7,10-12H2,1H3,(H,22,24)
InChIKeyFUOZPHMKBIKZHI-UHFFFAOYSA-N
XLogP1.60
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 26004128
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 42900361
[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 124825743
[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 51729748
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11925468
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7534262
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 51711056
(2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8512575
(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 30476789
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 51716492
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide
CID 30381376
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 29433378

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate (CID 42900365) is [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate is CC(OC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCC1.
What is the InChIKey of [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is FUOZPHMKBIKZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7S/c1-14(20(24)22-15-5-2-3-6-15)30-21(25)17-7-4-10-23(17)31(26,27)16-8-9-18-19(13-16)29-12-11-28-18/h8-9,13-15,17H,2-7,10-12H2,1H3,(H,22,24).
What are the key properties of [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate?
[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 42900365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).