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

C15H20N2O5 — CID 124522304

IUPAC2-[(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
SMILESO=C(O)CN1CCO[C@@H]2[C@H](CNC(=O)c3ccco3)CC[C@H]21
InChIInChI=1S/C15H20N2O5/c18-13(19)9-17-5-7-22-14-10(3-4-11(14)17)8-16-15(20)12-2-1-6-21-12/h1-2,6,10-11,14H,3-5,7-9H2,(H,16,20)(H,18,19)/t10-,11+,14+/m0/s1
InChIKeyQBHGASHMIFSZRP-MISXGVKJSA-N
MW308.33 g/mol
LogP0.57
Rot. Bonds5

About 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

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 (PubChem CID 124522304) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID124522304
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name2-[(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
SMILESO=C(O)CN1CCO[C@@H]2[C@H](CNC(=O)c3ccco3)CC[C@H]21
InChIInChI=1S/C15H20N2O5/c18-13(19)9-17-5-7-22-14-10(3-4-11(14)17)8-16-15(20)12-2-1-6-21-12/h1-2,6,10-11,14H,3-5,7-9H2,(H,16,20)(H,18,19)/t10-,11+,14+/m0/s1
InChIKeyQBHGASHMIFSZRP-MISXGVKJSA-N
XLogP0.57
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
N-[[(4aR,7S,7aR)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide
CID 97378175
N-[[(4aR,7S,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide
CID 124816462
N-[[4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide
CID 131638971
N-[[(4aR,7S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide
CID 124821290
N-[[(4aS,7S,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide
CID 97378181
N-[[4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155845078
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
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]furan-2-carboxamide
CID 94017739
1-[(furan-2-carbonylamino)methyl]piperidine-4-carboxylic acid
CID 82163363
N-[[1-(oxolan-3-yl)piperidin-4-yl]methyl]furan-2-carboxamide
CID 119104036
2-[1-[2-(furan-2-carbonylamino)acetyl]pyrrolidin-2-yl]acetic acid
CID 61371275

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CN1CCO[C@@H]2[C@H](CNC(=O)c3ccco3)CC[C@H]21.
What is the InChIKey of 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?
The InChIKey is QBHGASHMIFSZRP-MISXGVKJSA-N. The full InChI is InChI=1S/C15H20N2O5/c18-13(19)9-17-5-7-22-14-10(3-4-11(14)17)8-16-15(20)12-2-1-6-21-12/h1-2,6,10-11,14H,3-5,7-9H2,(H,16,20)(H,18,19)/t10-,11+,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 308.33 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124522304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).