2-[(4aR,7S,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid

C14H19N3O4 — CID 124522240

IUPAC2-[(4aR,7S,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid
SMILESO=C(O)CN1CCO[C@@H]2[C@H](COc3ncccn3)CC[C@H]21
InChIInChI=1S/C14H19N3O4/c18-12(19)8-17-6-7-20-13-10(2-3-11(13)17)9-21-14-15-4-1-5-16-14/h1,4-5,10-11,13H,2-3,6-9H2,(H,18,19)/t10-,11+,13+/m0/s1
InChIKeySZOQXYYGRFYPCR-DMDPSCGWSA-N
MW293.32 g/mol
LogP0.42
Rot. Bonds5

About 2-[(4aR,7S,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid

2-[(4aR,7S,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid (PubChem CID 124522240) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[(4aR,7S,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4aR,7S,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid
PubChem CID124522240
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[(4aR,7S,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid
SMILESO=C(O)CN1CCO[C@@H]2[C@H](COc3ncccn3)CC[C@H]21
InChIInChI=1S/C14H19N3O4/c18-12(19)8-17-6-7-20-13-10(2-3-11(13)17)9-21-14-15-4-1-5-16-14/h1,4-5,10-11,13H,2-3,6-9H2,(H,18,19)/t10-,11+,13+/m0/s1
InChIKeySZOQXYYGRFYPCR-DMDPSCGWSA-N
XLogP0.42
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4aR,7S,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid with MolForge

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Related Compounds

(4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124910242
(4aR,7S,7aS)-4-pyrimidin-2-yl-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124789711
4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131645075
[(4aS,7R,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone
CID 97403531
2-[(4aR,7S,7aR)-7-[(furan-2-carbonylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid
CID 124522304
2-[7-[(furan-2-carbonylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid
CID 131657396
[(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone
CID 97403483
2-[[(4aS,7aS)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine
CID 131648505
2-[6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 155834701
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155835093
[7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone
CID 134078285
N-[[4-(2-phenylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide
CID 155878231

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7S,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid?
The IUPAC name of 2-[(4aR,7S,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid (CID 124522240) is 2-[(4aR,7S,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4aR,7S,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid?
The canonical SMILES for 2-[(4aR,7S,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid is O=C(O)CN1CCO[C@@H]2[C@H](COc3ncccn3)CC[C@H]21.
What is the InChIKey of 2-[(4aR,7S,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid?
The InChIKey is SZOQXYYGRFYPCR-DMDPSCGWSA-N. The full InChI is InChI=1S/C14H19N3O4/c18-12(19)8-17-6-7-20-13-10(2-3-11(13)17)9-21-14-15-4-1-5-16-14/h1,4-5,10-11,13H,2-3,6-9H2,(H,18,19)/t10-,11+,13+/m0/s1.
What are the key properties of 2-[(4aR,7S,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid?
2-[(4aR,7S,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid has a molecular weight of 293.32 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7S,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid is sourced from PubChem (CID 124522240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).