2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid

C14H22N2O4S — CID 66444382

IUPAC2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)N1CCOC2CCCC21
InChIInChI=1S/C14H22N2O4S/c17-13(18)8-10-9-21-7-5-15(10)14(19)16-4-6-20-12-3-1-2-11(12)16/h10-12H,1-9H2,(H,17,18)
InChIKeyUAFUFRDHJQDTHP-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.25
Rot. Bonds2

About 2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66444382) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID66444382
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)N1CCOC2CCCC21
InChIInChI=1S/C14H22N2O4S/c17-13(18)8-10-9-21-7-5-15(10)14(19)16-4-6-20-12-3-1-2-11(12)16/h10-12H,1-9H2,(H,17,18)
InChIKeyUAFUFRDHJQDTHP-UHFFFAOYSA-N
XLogP1.25
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444343
2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445684
2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
CID 66444984
2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
CID 66443980
2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66444455
2-[4-(4,4-dimethylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445183
2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid
CID 115909820
2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444452
2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103500479
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
CID 112626706
2-[4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)morpholin-3-yl]acetic acid
CID 82753207

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid (CID 66444382) is 2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)N1CCOC2CCCC21.
What is the InChIKey of 2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is UAFUFRDHJQDTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c17-13(18)8-10-9-21-7-5-15(10)14(19)16-4-6-20-12-3-1-2-11(12)16/h10-12H,1-9H2,(H,17,18).
What are the key properties of 2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 314.41 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).