oxolan-3-ylmethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

C14H23NO3 — CID 54976992

IUPACoxolan-3-ylmethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESO=C(OCC1CCOC1)C1CC2CCCCC2N1
InChIInChI=1S/C14H23NO3/c16-14(18-9-10-5-6-17-8-10)13-7-11-3-1-2-4-12(11)15-13/h10-13,15H,1-9H2
InChIKeySJXRYBIKJQCOAY-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.49
Rot. Bonds3

About oxolan-3-ylmethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

oxolan-3-ylmethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (PubChem CID 54976992) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is oxolan-3-ylmethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
PubChem CID54976992
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameoxolan-3-ylmethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESO=C(OCC1CCOC1)C1CC2CCCCC2N1
InChIInChI=1S/C14H23NO3/c16-14(18-9-10-5-6-17-8-10)13-7-11-3-1-2-4-12(11)15-13/h10-13,15H,1-9H2
InChIKeySJXRYBIKJQCOAY-UHFFFAOYSA-N
XLogP1.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The IUPAC name of oxolan-3-ylmethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (CID 54976992) is oxolan-3-ylmethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.
What is the SMILES notation for oxolan-3-ylmethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The canonical SMILES for oxolan-3-ylmethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is O=C(OCC1CCOC1)C1CC2CCCCC2N1.
What is the InChIKey of oxolan-3-ylmethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The InChIKey is SJXRYBIKJQCOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c16-14(18-9-10-5-6-17-8-10)13-7-11-3-1-2-4-12(11)15-13/h10-13,15H,1-9H2.
What are the key properties of oxolan-3-ylmethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
oxolan-3-ylmethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is sourced from PubChem (CID 54976992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).