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

C19H24N2O7S — CID 26004128

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CC1
InChIInChI=1S/C19H24N2O7S/c1-12(18(22)20-13-4-5-13)28-19(23)15-3-2-8-21(15)29(24,25)14-6-7-16-17(11-14)27-10-9-26-16/h6-7,11-13,15H,2-5,8-10H2,1H3,(H,20,22)/t12-,15-/m0/s1
InChIKeyUWSFLILSTQFZLH-WFASDCNBSA-N
MW424.48 g/mol
LogP0.82
Rot. Bonds6

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

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 26004128) has the molecular formula C19H24N2O7S and a molecular weight of 424.48 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID26004128
Molecular FormulaC19H24N2O7S
Molecular Weight424.48 g/mol
Exact Mass424.13
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CC1
InChIInChI=1S/C19H24N2O7S/c1-12(18(22)20-13-4-5-13)28-19(23)15-3-2-8-21(15)29(24,25)14-6-7-16-17(11-14)27-10-9-26-16/h6-7,11-13,15H,2-5,8-10H2,1H3,(H,20,22)/t12-,15-/m0/s1
InChIKeyUWSFLILSTQFZLH-WFASDCNBSA-N
XLogP0.82
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 42900365
[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
[(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-[(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
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 51711056
(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
(2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8512575
N-(3-acetamidophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 24619600

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate (CID 26004128) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate is C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is UWSFLILSTQFZLH-WFASDCNBSA-N. The full InChI is InChI=1S/C19H24N2O7S/c1-12(18(22)20-13-4-5-13)28-19(23)15-3-2-8-21(15)29(24,25)14-6-7-16-17(11-14)27-10-9-26-16/h6-7,11-13,15H,2-5,8-10H2,1H3,(H,20,22)/t12-,15-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 26004128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).