1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl hydrogen carbonate

C11H19NO3 — CID 68880895

IUPAC1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl hydrogen carbonate
SMILESO=C(O)ON1CC2CCCCCCC2C1
InChIInChI=1S/C11H19NO3/c13-11(14)15-12-7-9-5-3-1-2-4-6-10(9)8-12/h9-10H,1-8H2,(H,13,14)
InChIKeyMWDCPRGVSXAHFH-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.50
Rot. Bonds1

About 1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl hydrogen carbonate

1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl hydrogen carbonate (PubChem CID 68880895) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl hydrogen carbonate
PubChem CID68880895
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl hydrogen carbonate
SMILESO=C(O)ON1CC2CCCCCCC2C1
InChIInChI=1S/C11H19NO3/c13-11(14)15-12-7-9-5-3-1-2-4-6-10(9)8-12/h9-10H,1-8H2,(H,13,14)
InChIKeyMWDCPRGVSXAHFH-UHFFFAOYSA-N
XLogP2.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl hydrogen carbonate?
The IUPAC name of 1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl hydrogen carbonate (CID 68880895) is 1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl hydrogen carbonate.
What is the SMILES notation for 1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl hydrogen carbonate?
The canonical SMILES for 1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl hydrogen carbonate is O=C(O)ON1CC2CCCCCCC2C1.
What is the InChIKey of 1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl hydrogen carbonate?
The InChIKey is MWDCPRGVSXAHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c13-11(14)15-12-7-9-5-3-1-2-4-6-10(9)8-12/h9-10H,1-8H2,(H,13,14).
What are the key properties of 1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl hydrogen carbonate?
1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl hydrogen carbonate has a molecular weight of 213.28 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl hydrogen carbonate is sourced from PubChem (CID 68880895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).