(2S)-2-[(2R,6aS)-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-N-methylpropanamide;molecular hydrogen;propane

C16H33NO — CID 144913058

IUPAC(2S)-2-[(2R,6aS)-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-N-methylpropanamide;molecular hydrogen;propane
SMILESCCC.CNC(=O)[C@@H](C)[C@@H]1CC2CCC[C@@]2(C)C1.[H][H]
InChIInChI=1S/C13H23NO.C3H8.H2/c1-9(12(15)14-3)10-7-11-5-4-6-13(11,2)8-10;1-3-2;/h9-11H,4-8H2,1-3H3,(H,14,15);3H2,1-2H3;1H/t9-,10+,11?,13-;;/m0../s1
InChIKeyLLSJSKBPAQRSMI-KRQUCWLHSA-N
MW255.45 g/mol
LogP4.25
Rot. Bonds2

About (2S)-2-[(2R,6aS)-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-N-methylpropanamide;molecular hydrogen;propane

(2S)-2-[(2R,6aS)-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-N-methylpropanamide;molecular hydrogen;propane (PubChem CID 144913058) has the molecular formula C16H33NO and a molecular weight of 255.45 g/mol. Its IUPAC name is (2S)-2-[(2R,6aS)-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-N-methylpropanamide;molecular hydrogen;propane.

Molecular Properties

Compound Name(2S)-2-[(2R,6aS)-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-N-methylpropanamide;molecular hydrogen;propane
PubChem CID144913058
Molecular FormulaC16H33NO
Molecular Weight255.45 g/mol
Exact Mass255.26
IUPAC Name(2S)-2-[(2R,6aS)-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-N-methylpropanamide;molecular hydrogen;propane
SMILESCCC.CNC(=O)[C@@H](C)[C@@H]1CC2CCC[C@@]2(C)C1.[H][H]
InChIInChI=1S/C13H23NO.C3H8.H2/c1-9(12(15)14-3)10-7-11-5-4-6-13(11,2)8-10;1-3-2;/h9-11H,4-8H2,1-3H3,(H,14,15);3H2,1-2H3;1H/t9-,10+,11?,13-;;/m0../s1
InChIKeyLLSJSKBPAQRSMI-KRQUCWLHSA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,6aS)-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-N-methylpropanamide;molecular hydrogen;propane?
The IUPAC name of (2S)-2-[(2R,6aS)-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-N-methylpropanamide;molecular hydrogen;propane (CID 144913058) is (2S)-2-[(2R,6aS)-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-N-methylpropanamide;molecular hydrogen;propane.
What is the SMILES notation for (2S)-2-[(2R,6aS)-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-N-methylpropanamide;molecular hydrogen;propane?
The canonical SMILES for (2S)-2-[(2R,6aS)-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-N-methylpropanamide;molecular hydrogen;propane is CCC.CNC(=O)[C@@H](C)[C@@H]1CC2CCC[C@@]2(C)C1.[H][H].
What is the InChIKey of (2S)-2-[(2R,6aS)-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-N-methylpropanamide;molecular hydrogen;propane?
The InChIKey is LLSJSKBPAQRSMI-KRQUCWLHSA-N. The full InChI is InChI=1S/C13H23NO.C3H8.H2/c1-9(12(15)14-3)10-7-11-5-4-6-13(11,2)8-10;1-3-2;/h9-11H,4-8H2,1-3H3,(H,14,15);3H2,1-2H3;1H/t9-,10+,11?,13-;;/m0../s1.
What are the key properties of (2S)-2-[(2R,6aS)-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-N-methylpropanamide;molecular hydrogen;propane?
(2S)-2-[(2R,6aS)-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-N-methylpropanamide;molecular hydrogen;propane has a molecular weight of 255.45 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,6aS)-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-N-methylpropanamide;molecular hydrogen;propane is sourced from PubChem (CID 144913058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).