[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate

C20H27N3O7S — CID 129419142

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H27N3O7S/c1-14-4-3-8-22(11-14)17-6-5-15(10-18(17)23(26)27)20(25)30-12-19(24)21(2)16-7-9-31(28,29)13-16/h5-6,10,14,16H,3-4,7-9,11-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyCBPSEXYMNDVSOW-ZBFHGGJFSA-N
MW453.52 g/mol
LogP1.63
Rot. Bonds6

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 129419142) has the molecular formula C20H27N3O7S and a molecular weight of 453.52 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID129419142
Molecular FormulaC20H27N3O7S
Molecular Weight453.52 g/mol
Exact Mass453.16
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H27N3O7S/c1-14-4-3-8-22(11-14)17-6-5-15(10-18(17)23(26)27)20(25)30-12-19(24)21(2)16-7-9-31(28,29)13-16/h5-6,10,14,16H,3-4,7-9,11-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyCBPSEXYMNDVSOW-ZBFHGGJFSA-N
XLogP1.63
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 51466242
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 9483769
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 7111259
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23876142
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 11914789
[2-(1-adamantyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3281012
[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 124838931
methyl 1-[2-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 42965454
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854291
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854262

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate (CID 129419142) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate is C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc2[N+](=O)[O-])C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is CBPSEXYMNDVSOW-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H27N3O7S/c1-14-4-3-8-22(11-14)17-6-5-15(10-18(17)23(26)27)20(25)30-12-19(24)21(2)16-7-9-31(28,29)13-16/h5-6,10,14,16H,3-4,7-9,11-13H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 453.52 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 129419142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).