(2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid

C11H18N2O5S — CID 80520090

IUPAC(2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C11H18N2O5S/c14-10(13-4-1-2-9(13)11(15)16)6-8-7-19(17,18)5-3-12-8/h8-9,12H,1-7H2,(H,15,16)/t8?,9-/m0/s1
InChIKeyKAJJMFZWVPZTTQ-GKAPJAKFSA-N
MW290.34 g/mol
LogP-1.16
Rot. Bonds3

About (2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 80520090) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is (2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID80520090
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name(2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C11H18N2O5S/c14-10(13-4-1-2-9(13)11(15)16)6-8-7-19(17,18)5-3-12-8/h8-9,12H,1-7H2,(H,15,16)/t8?,9-/m0/s1
InChIKeyKAJJMFZWVPZTTQ-GKAPJAKFSA-N
XLogP-1.16
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone
CID 80520589
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 80519951
1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid
CID 43649109
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-piperazin-1-ylethanone
CID 80519969
2-[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 95970256
1-(2,5-dimethylpiperidin-1-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
CID 80520954
1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid
CID 80520774
1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 114627151
1-(1,1-dioxothiolane-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355636
(2R)-1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78923190
4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]piperazin-2-one
CID 80519900
1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119791797

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 80520090) is (2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CC1CS(=O)(=O)CCN1.
What is the InChIKey of (2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KAJJMFZWVPZTTQ-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H18N2O5S/c14-10(13-4-1-2-9(13)11(15)16)6-8-7-19(17,18)5-3-12-8/h8-9,12H,1-7H2,(H,15,16)/t8?,9-/m0/s1.
What are the key properties of (2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of -1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 80520090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).