ethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate

C11H22N2O4S — CID 63054388

IUPACethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate
SMILESCCOC(=O)C(CCN1CCS(=O)(=O)CC1)NC
InChIInChI=1S/C11H22N2O4S/c1-3-17-11(14)10(12-2)4-5-13-6-8-18(15,16)9-7-13/h10,12H,3-9H2,1-2H3
InChIKeyBNGGMAJQGMJJOO-UHFFFAOYSA-N
MW278.37 g/mol
LogP-0.74
Rot. Bonds6

About ethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate

ethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate (PubChem CID 63054388) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is ethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate
PubChem CID63054388
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Nameethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate
SMILESCCOC(=O)C(CCN1CCS(=O)(=O)CC1)NC
InChIInChI=1S/C11H22N2O4S/c1-3-17-11(14)10(12-2)4-5-13-6-8-18(15,16)9-7-13/h10,12H,3-9H2,1-2H3
InChIKeyBNGGMAJQGMJJOO-UHFFFAOYSA-N
XLogP-0.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(4,4-diethylpiperidin-1-yl)-2-(methylamino)butanoate
CID 63159042
ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 63054024
ethyl 4-(3-ethyl-4-methylpiperazin-1-yl)-2-(methylamino)butanoate
CID 55216982
ethyl 4-(3-tert-butylpyrrolidin-1-yl)-2-(methylamino)butanoate
CID 113418606
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanamide
CID 63055271
ethyl 2-(ethylamino)-4-pyrrolidin-1-ylbutanoate
CID 63029527
ethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate
CID 55145486
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butan-1-ol
CID 64797716
ethyl 2-(methylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 102886224
ethyl (2S)-2-(methylamino)-5-oxohexanoate
CID 118582584
ethyl 2-(methylamino)-4-(3-morpholin-4-ylpyrrolidin-1-yl)butanoate
CID 63171014
ethyl 2-(methylamino)-4-(2,2,6-trimethylmorpholin-4-yl)butanoate
CID 63054333

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate?
The IUPAC name of ethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate (CID 63054388) is ethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate.
What is the SMILES notation for ethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate?
The canonical SMILES for ethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate is CCOC(=O)C(CCN1CCS(=O)(=O)CC1)NC.
What is the InChIKey of ethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate?
The InChIKey is BNGGMAJQGMJJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-3-17-11(14)10(12-2)4-5-13-6-8-18(15,16)9-7-13/h10,12H,3-9H2,1-2H3.
What are the key properties of ethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate?
ethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate has a molecular weight of 278.37 g/mol, XLogP of -0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate is sourced from PubChem (CID 63054388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).