[(3aR,7S,7aR)-2-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;formic acid

C15H26N2O5 — CID 155879332

IUPAC[(3aR,7S,7aR)-2-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;formic acid
SMILESCC(C)N1C[C@@H]2COC[C@@H](C(=O)N3CCCO3)[C@@H]2C1.O=CO
InChIInChI=1S/C14H24N2O3.CH2O2/c1-10(2)15-6-11-8-18-9-13(12(11)7-15)14(17)16-4-3-5-19-16;2-1-3/h10-13H,3-9H2,1-2H3;1H,(H,2,3)/t11-,12-,13-;/m1./s1
InChIKeyMTXZRPVVHBGHQB-NLPVPVDASA-N
MW314.38 g/mol
LogP0.45
Rot. Bonds2

About [(3aR,7S,7aR)-2-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;formic acid

[(3aR,7S,7aR)-2-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;formic acid (PubChem CID 155879332) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is [(3aR,7S,7aR)-2-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;formic acid.

Molecular Properties

Compound Name[(3aR,7S,7aR)-2-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;formic acid
PubChem CID155879332
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Name[(3aR,7S,7aR)-2-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;formic acid
SMILESCC(C)N1C[C@@H]2COC[C@@H](C(=O)N3CCCO3)[C@@H]2C1.O=CO
InChIInChI=1S/C14H24N2O3.CH2O2/c1-10(2)15-6-11-8-18-9-13(12(11)7-15)14(17)16-4-3-5-19-16;2-1-3/h10-13H,3-9H2,1-2H3;1H,(H,2,3)/t11-,12-,13-;/m1./s1
InChIKeyMTXZRPVVHBGHQB-NLPVPVDASA-N
XLogP0.45
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7S,7aR)-2-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;formic acid?
The IUPAC name of [(3aR,7S,7aR)-2-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;formic acid (CID 155879332) is [(3aR,7S,7aR)-2-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;formic acid.
What is the SMILES notation for [(3aR,7S,7aR)-2-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;formic acid?
The canonical SMILES for [(3aR,7S,7aR)-2-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;formic acid is CC(C)N1C[C@@H]2COC[C@@H](C(=O)N3CCCO3)[C@@H]2C1.O=CO.
What is the InChIKey of [(3aR,7S,7aR)-2-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;formic acid?
The InChIKey is MTXZRPVVHBGHQB-NLPVPVDASA-N. The full InChI is InChI=1S/C14H24N2O3.CH2O2/c1-10(2)15-6-11-8-18-9-13(12(11)7-15)14(17)16-4-3-5-19-16;2-1-3/h10-13H,3-9H2,1-2H3;1H,(H,2,3)/t11-,12-,13-;/m1./s1.
What are the key properties of [(3aR,7S,7aR)-2-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;formic acid?
[(3aR,7S,7aR)-2-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;formic acid has a molecular weight of 314.38 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S,7aR)-2-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;formic acid is sourced from PubChem (CID 155879332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).