2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C14H23NO4S — CID 80520271

IUPAC2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1CC1CC2CCC1C2
InChIInChI=1S/C14H23NO4S/c16-14(17)7-13-9-20(18,19)4-3-15(13)8-12-6-10-1-2-11(12)5-10/h10-13H,1-9H2,(H,16,17)
InChIKeyWCIFAAFJRNUPPM-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.00
Rot. Bonds4

About 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80520271) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80520271
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1CC1CC2CCC1C2
InChIInChI=1S/C14H23NO4S/c16-14(17)7-13-9-20(18,19)4-3-15(13)8-12-6-10-1-2-11(12)5-10/h10-13H,1-9H2,(H,16,17)
InChIKeyWCIFAAFJRNUPPM-UHFFFAOYSA-N
XLogP1.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid with MolForge

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Related Compounds

2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid
CID 80519378
2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 107704635
1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-2-carboxylic acid
CID 79558379
2-(4-but-2-ynyl-1,1-dioxo-1,4-thiazinan-3-yl)acetic acid
CID 80519473
2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519388
2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80520702
N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine
CID 79554926
2-[4-(2-bicyclo[2.2.1]heptanylmethyl)morpholin-2-yl]acetic acid
CID 79558606
2-(1,1-dioxo-4-piperidin-1-ylsulfonyl-1,4-thiazinan-3-yl)acetic acid
CID 80516760
2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519368
2-[4-(4-methoxybutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 113437010

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80520271) is 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1CC1CC2CCC1C2.
What is the InChIKey of 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is WCIFAAFJRNUPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c16-14(17)7-13-9-20(18,19)4-3-15(13)8-12-6-10-1-2-11(12)5-10/h10-13H,1-9H2,(H,16,17).
What are the key properties of 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 301.41 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80520271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).