[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate

C19H26ClN3O6S — CID 55422267

IUPAC[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C19H26ClN3O6S/c1-12(16(24)21-18(26)22-19(2,3)4)29-17(25)14-11-13(7-8-15(14)20)30(27,28)23-9-5-6-10-23/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,21,22,24,26)
InChIKeyDKKWQPIKOBROFA-UHFFFAOYSA-N
MW459.95 g/mol
LogP2.29
Rot. Bonds5

About [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 55422267) has the molecular formula C19H26ClN3O6S and a molecular weight of 459.95 g/mol. Its IUPAC name is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID55422267
Molecular FormulaC19H26ClN3O6S
Molecular Weight459.95 g/mol
Exact Mass459.12
IUPAC Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C19H26ClN3O6S/c1-12(16(24)21-18(26)22-19(2,3)4)29-17(25)14-11-13(7-8-15(14)20)30(27,28)23-9-5-6-10-23/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,21,22,24,26)
InChIKeyDKKWQPIKOBROFA-UHFFFAOYSA-N
XLogP2.29
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 8988481
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55321654
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902155
propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 46668568
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599219
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958755
[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 26476429
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 26476427
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466276
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 25401126
(2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493670
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8988575

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate (CID 55422267) is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate is CC(OC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is DKKWQPIKOBROFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O6S/c1-12(16(24)21-18(26)22-19(2,3)4)29-17(25)14-11-13(7-8-15(14)20)30(27,28)23-9-5-6-10-23/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,21,22,24,26).
What are the key properties of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 459.95 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 55422267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).