(3aR,7aS)-1,2-dimethyl-1,3,3a,3b,4,5,6,6a,7,7a-decahydropentaleno[1,2-c]pyrrole

C12H21N — CID 170009197

IUPAC(3aR,7aS)-1,2-dimethyl-1,3,3a,3b,4,5,6,6a,7,7a-decahydropentaleno[1,2-c]pyrrole
SMILESCC1[C@H]2CC3CCCC3[C@H]2CN1C
InChIInChI=1S/C12H21N/c1-8-11-6-9-4-3-5-10(9)12(11)7-13(8)2/h8-12H,3-7H2,1-2H3/t8?,9?,10?,11-,12-/m1/s1
InChIKeyNUTPVUACWPEUHL-XWBCYODSSA-N
MW179.31 g/mol
LogP2.37
Rot. Bonds

About (3aR,7aS)-1,2-dimethyl-1,3,3a,3b,4,5,6,6a,7,7a-decahydropentaleno[1,2-c]pyrrole

(3aR,7aS)-1,2-dimethyl-1,3,3a,3b,4,5,6,6a,7,7a-decahydropentaleno[1,2-c]pyrrole (PubChem CID 170009197) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (3aR,7aS)-1,2-dimethyl-1,3,3a,3b,4,5,6,6a,7,7a-decahydropentaleno[1,2-c]pyrrole.

Molecular Properties

Compound Name(3aR,7aS)-1,2-dimethyl-1,3,3a,3b,4,5,6,6a,7,7a-decahydropentaleno[1,2-c]pyrrole
PubChem CID170009197
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(3aR,7aS)-1,2-dimethyl-1,3,3a,3b,4,5,6,6a,7,7a-decahydropentaleno[1,2-c]pyrrole
SMILESCC1[C@H]2CC3CCCC3[C@H]2CN1C
InChIInChI=1S/C12H21N/c1-8-11-6-9-4-3-5-10(9)12(11)7-13(8)2/h8-12H,3-7H2,1-2H3/t8?,9?,10?,11-,12-/m1/s1
InChIKeyNUTPVUACWPEUHL-XWBCYODSSA-N
XLogP2.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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tricyclo[4.4.0.02,8]decane
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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1,2-dimethyl-1,3,3a,3b,4,5,6,6a,7,7a-decahydropentaleno[1,2-c]pyrrole?
The IUPAC name of (3aR,7aS)-1,2-dimethyl-1,3,3a,3b,4,5,6,6a,7,7a-decahydropentaleno[1,2-c]pyrrole (CID 170009197) is (3aR,7aS)-1,2-dimethyl-1,3,3a,3b,4,5,6,6a,7,7a-decahydropentaleno[1,2-c]pyrrole.
What is the SMILES notation for (3aR,7aS)-1,2-dimethyl-1,3,3a,3b,4,5,6,6a,7,7a-decahydropentaleno[1,2-c]pyrrole?
The canonical SMILES for (3aR,7aS)-1,2-dimethyl-1,3,3a,3b,4,5,6,6a,7,7a-decahydropentaleno[1,2-c]pyrrole is CC1[C@H]2CC3CCCC3[C@H]2CN1C.
What is the InChIKey of (3aR,7aS)-1,2-dimethyl-1,3,3a,3b,4,5,6,6a,7,7a-decahydropentaleno[1,2-c]pyrrole?
The InChIKey is NUTPVUACWPEUHL-XWBCYODSSA-N. The full InChI is InChI=1S/C12H21N/c1-8-11-6-9-4-3-5-10(9)12(11)7-13(8)2/h8-12H,3-7H2,1-2H3/t8?,9?,10?,11-,12-/m1/s1.
What are the key properties of (3aR,7aS)-1,2-dimethyl-1,3,3a,3b,4,5,6,6a,7,7a-decahydropentaleno[1,2-c]pyrrole?
(3aR,7aS)-1,2-dimethyl-1,3,3a,3b,4,5,6,6a,7,7a-decahydropentaleno[1,2-c]pyrrole has a molecular weight of 179.31 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1,2-dimethyl-1,3,3a,3b,4,5,6,6a,7,7a-decahydropentaleno[1,2-c]pyrrole is sourced from PubChem (CID 170009197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).