(12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocycloundeca[c]pyrrole

C13H25N — CID 122625912

IUPAC(12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocycloundeca[c]pyrrole
SMILESC1CCCCC2CNC[C@@H]2CCCC1
InChIInChI=1S/C13H25N/c1-2-4-6-8-12-10-14-11-13(12)9-7-5-3-1/h12-14H,1-11H2/t12-,13?/m0/s1
InChIKeyYBRPONUHUUFPIL-UEWDXFNNSA-N
MW195.35 g/mol
LogP3.35
Rot. Bonds

About (12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocycloundeca[c]pyrrole

(12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocycloundeca[c]pyrrole (PubChem CID 122625912) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is (12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocycloundeca[c]pyrrole.

Molecular Properties

Compound Name(12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocycloundeca[c]pyrrole
PubChem CID122625912
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name(12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocycloundeca[c]pyrrole
SMILESC1CCCCC2CNC[C@@H]2CCCC1
InChIInChI=1S/C13H25N/c1-2-4-6-8-12-10-14-11-13(12)9-7-5-3-1/h12-14H,1-11H2/t12-,13?/m0/s1
InChIKeyYBRPONUHUUFPIL-UEWDXFNNSA-N
XLogP3.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocycloundeca[c]pyrrole?
The IUPAC name of (12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocycloundeca[c]pyrrole (CID 122625912) is (12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocycloundeca[c]pyrrole.
What is the SMILES notation for (12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocycloundeca[c]pyrrole?
The canonical SMILES for (12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocycloundeca[c]pyrrole is C1CCCCC2CNC[C@@H]2CCCC1.
What is the InChIKey of (12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocycloundeca[c]pyrrole?
The InChIKey is YBRPONUHUUFPIL-UEWDXFNNSA-N. The full InChI is InChI=1S/C13H25N/c1-2-4-6-8-12-10-14-11-13(12)9-7-5-3-1/h12-14H,1-11H2/t12-,13?/m0/s1.
What are the key properties of (12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocycloundeca[c]pyrrole?
(12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocycloundeca[c]pyrrole has a molecular weight of 195.35 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocycloundeca[c]pyrrole is sourced from PubChem (CID 122625912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).