(2R)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-carbamoylpropanamide

C13H24N3O2+ — CID 11931795

IUPAC(2R)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-carbamoylpropanamide
SMILESC[C@H](C(=O)NC(N)=O)[NH+]1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C13H23N3O2/c1-9(12(17)15-13(14)18)16-7-6-10-4-2-3-5-11(10)8-16/h9-11H,2-8H2,1H3,(H3,14,15,17,18)/p+1/t9-,10+,11-/m1/s1
InChIKeyXTCFCGXSLHXEBI-OUAUKWLOSA-O
MW254.35 g/mol
LogP-0.34
Rot. Bonds2

About (2R)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-carbamoylpropanamide

(2R)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-carbamoylpropanamide (PubChem CID 11931795) has the molecular formula C13H24N3O2+ and a molecular weight of 254.35 g/mol. Its IUPAC name is (2R)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-carbamoylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-carbamoylpropanamide
PubChem CID11931795
Molecular FormulaC13H24N3O2+
Molecular Weight254.35 g/mol
Exact Mass254.19
IUPAC Name(2R)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-carbamoylpropanamide
SMILESC[C@H](C(=O)NC(N)=O)[NH+]1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C13H23N3O2/c1-9(12(17)15-13(14)18)16-7-6-10-4-2-3-5-11(10)8-16/h9-11H,2-8H2,1H3,(H3,14,15,17,18)/p+1/t9-,10+,11-/m1/s1
InChIKeyXTCFCGXSLHXEBI-OUAUKWLOSA-O
XLogP-0.34
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-carbamoylpropanamide?
The IUPAC name of (2R)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-carbamoylpropanamide (CID 11931795) is (2R)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-carbamoylpropanamide.
What is the SMILES notation for (2R)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-carbamoylpropanamide?
The canonical SMILES for (2R)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-carbamoylpropanamide is C[C@H](C(=O)NC(N)=O)[NH+]1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of (2R)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-carbamoylpropanamide?
The InChIKey is XTCFCGXSLHXEBI-OUAUKWLOSA-O. The full InChI is InChI=1S/C13H23N3O2/c1-9(12(17)15-13(14)18)16-7-6-10-4-2-3-5-11(10)8-16/h9-11H,2-8H2,1H3,(H3,14,15,17,18)/p+1/t9-,10+,11-/m1/s1.
What are the key properties of (2R)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-carbamoylpropanamide?
(2R)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-carbamoylpropanamide has a molecular weight of 254.35 g/mol, XLogP of -0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-carbamoylpropanamide is sourced from PubChem (CID 11931795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).