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

C15H19NO6S — CID 41477040

IUPAC[(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C15H19NO6S/c1-11(14(17)21-2)22-15(18)12-6-5-7-13(10-12)23(19,20)16-8-3-4-9-16/h5-7,10-11H,3-4,8-9H2,1-2H3/t11-/m0/s1
InChIKeyYUGDUXUAKCIPAW-NSHDSACASA-N
MW341.39 g/mol
LogP1.19
Rot. Bonds5

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

[(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 41477040) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is [(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID41477040
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name[(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C15H19NO6S/c1-11(14(17)21-2)22-15(18)12-6-5-7-13(10-12)23(19,20)16-8-3-4-9-16/h5-7,10-11H,3-4,8-9H2,1-2H3/t11-/m0/s1
InChIKeyYUGDUXUAKCIPAW-NSHDSACASA-N
XLogP1.19
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511102
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010048
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010046
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545071
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 24982896
1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16521705
[(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981410
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545052
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26009077

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate (CID 41477040) is [(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate is COC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of [(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is YUGDUXUAKCIPAW-NSHDSACASA-N. The full InChI is InChI=1S/C15H19NO6S/c1-11(14(17)21-2)22-15(18)12-6-5-7-13(10-12)23(19,20)16-8-3-4-9-16/h5-7,10-11H,3-4,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 341.39 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 41477040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).