[2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate

C20H27N3O6S — CID 30825451

IUPAC[2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
SMILESCC1(C)C[C@H]2C[C@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(N)=O)c2)C1
InChIInChI=1S/C20H27N3O6S/c1-19(2)8-14-9-20(3,11-19)12-23(14)30(27,28)15-6-4-5-13(7-15)17(25)29-10-16(24)22-18(21)26/h4-7,14H,8-12H2,1-3H3,(H3,21,22,24,26)/t14-,20-/m0/s1
InChIKeyADLZPJGOTABRIL-XOBRGWDASA-N
MW437.52 g/mol
LogP1.63
Rot. Bonds5

About [2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate

[2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate (PubChem CID 30825451) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
PubChem CID30825451
Molecular FormulaC20H27N3O6S
Molecular Weight437.52 g/mol
Exact Mass437.16
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
SMILESCC1(C)C[C@H]2C[C@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(N)=O)c2)C1
InChIInChI=1S/C20H27N3O6S/c1-19(2)8-14-9-20(3,11-19)12-23(14)30(27,28)15-6-4-5-13(7-15)17(25)29-10-16(24)22-18(21)26/h4-7,14H,8-12H2,1-3H3,(H3,21,22,24,26)/t14-,20-/m0/s1
InChIKeyADLZPJGOTABRIL-XOBRGWDASA-N
XLogP1.63
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 30825450
(2-amino-2-oxoethyl) 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 98342984
2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
CID 42970111
[2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 51671934
[2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 50935635
dimethyl 2-[[2-[3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 23737649
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
CID 3969594
(4-cyanophenyl)methyl 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 98289427
(4-cyanophenyl)methyl 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 50904819
3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3743643
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 2129317
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
CID 23796596

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate (CID 30825451) is [2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate is CC1(C)C[C@H]2C[C@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(N)=O)c2)C1.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
The InChIKey is ADLZPJGOTABRIL-XOBRGWDASA-N. The full InChI is InChI=1S/C20H27N3O6S/c1-19(2)8-14-9-20(3,11-19)12-23(14)30(27,28)15-6-4-5-13(7-15)17(25)29-10-16(24)22-18(21)26/h4-7,14H,8-12H2,1-3H3,(H3,21,22,24,26)/t14-,20-/m0/s1.
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
[2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate has a molecular weight of 437.52 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate is sourced from PubChem (CID 30825451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).