[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C18H26N2O5S — CID 2553643

IUPAC[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H26N2O5S/c1-3-6-14(2)19-17(21)13-25-18(22)15-7-9-16(10-8-15)26(23,24)20-11-4-5-12-20/h7-10,14H,3-6,11-13H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyMHODSFKQCRHNOZ-AWEZNQCLSA-N
MW382.48 g/mol
LogP1.93
Rot. Bonds8

About [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2553643) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2553643
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H26N2O5S/c1-3-6-14(2)19-17(21)13-25-18(22)15-7-9-16(10-8-15)26(23,24)20-11-4-5-12-20/h7-10,14H,3-6,11-13H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyMHODSFKQCRHNOZ-AWEZNQCLSA-N
XLogP1.93
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2432684
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 6600854
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 7784775
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4265930
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 42901108
[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2662432
[2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 9338707
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553816
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599155
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 8705256

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2553643) is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is CCC[C@H](C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is MHODSFKQCRHNOZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-3-6-14(2)19-17(21)13-25-18(22)15-7-9-16(10-8-15)26(23,24)20-11-4-5-12-20/h7-10,14H,3-6,11-13H2,1-2H3,(H,19,21)/t14-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 382.48 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2553643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).