methyl 4-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-1,1-dioxothiane-4-carboxylate

C21H30N2O6S — CID 124732929

IUPACmethyl 4-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2)CCS(=O)(=O)CC1
InChIInChI=1S/C21H30N2O6S/c1-15-12-23(13-16(2)29-15)14-17-4-6-18(7-5-17)19(24)22-21(20(25)28-3)8-10-30(26,27)11-9-21/h4-7,15-16H,8-14H2,1-3H3,(H,22,24)/t15-,16+
InChIKeyKDBWAJVOTHJVRM-IYBDPMFKSA-N
MW438.55 g/mol
LogP1.15
Rot. Bonds5

About methyl 4-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-1,1-dioxothiane-4-carboxylate

methyl 4-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-1,1-dioxothiane-4-carboxylate (PubChem CID 124732929) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is methyl 4-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-1,1-dioxothiane-4-carboxylate
PubChem CID124732929
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Namemethyl 4-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2)CCS(=O)(=O)CC1
InChIInChI=1S/C21H30N2O6S/c1-15-12-23(13-16(2)29-15)14-17-4-6-18(7-5-17)19(24)22-21(20(25)28-3)8-10-30(26,27)11-9-21/h4-7,15-16H,8-14H2,1-3H3,(H,22,24)/t15-,16+
InChIKeyKDBWAJVOTHJVRM-IYBDPMFKSA-N
XLogP1.15
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-1,1-dioxothiane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-1,1-dioxothiane-4-carboxylate?
The IUPAC name of methyl 4-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-1,1-dioxothiane-4-carboxylate (CID 124732929) is methyl 4-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for methyl 4-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for methyl 4-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-1,1-dioxothiane-4-carboxylate is COC(=O)C1(NC(=O)c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2)CCS(=O)(=O)CC1.
What is the InChIKey of methyl 4-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-1,1-dioxothiane-4-carboxylate?
The InChIKey is KDBWAJVOTHJVRM-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-15-12-23(13-16(2)29-15)14-17-4-6-18(7-5-17)19(24)22-21(20(25)28-3)8-10-30(26,27)11-9-21/h4-7,15-16H,8-14H2,1-3H3,(H,22,24)/t15-,16+.
What are the key properties of methyl 4-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-1,1-dioxothiane-4-carboxylate?
methyl 4-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-1,1-dioxothiane-4-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 124732929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).