(3aR,6aS)-5-[(4-tert-butylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C20H31NO — CID 134712968

IUPAC(3aR,6aS)-5-[(4-tert-butylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCN(Cc1ccc(C(C)(C)C)cc1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C20H31NO/c1-20(2,3)17-7-5-14(6-8-17)13-21(4)18-9-15-11-19(22)12-16(15)10-18/h5-8,15-16,18-19,22H,9-13H2,1-4H3/t15-,16+,18?,19?
InChIKeyXYTCXZJWBAVWPI-CCZBSFLLSA-N
MW301.47 g/mol
LogP3.97
Rot. Bonds3

About (3aR,6aS)-5-[(4-tert-butylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(3aR,6aS)-5-[(4-tert-butylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 134712968) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (3aR,6aS)-5-[(4-tert-butylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(3aR,6aS)-5-[(4-tert-butylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID134712968
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(3aR,6aS)-5-[(4-tert-butylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCN(Cc1ccc(C(C)(C)C)cc1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C20H31NO/c1-20(2,3)17-7-5-14(6-8-17)13-21(4)18-9-15-11-19(22)12-16(15)10-18/h5-8,15-16,18-19,22H,9-13H2,1-4H3/t15-,16+,18?,19?
InChIKeyXYTCXZJWBAVWPI-CCZBSFLLSA-N
XLogP3.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(4-tert-butylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (3aR,6aS)-5-[(4-tert-butylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 134712968) is (3aR,6aS)-5-[(4-tert-butylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (3aR,6aS)-5-[(4-tert-butylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (3aR,6aS)-5-[(4-tert-butylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is CN(Cc1ccc(C(C)(C)C)cc1)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[(4-tert-butylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is XYTCXZJWBAVWPI-CCZBSFLLSA-N. The full InChI is InChI=1S/C20H31NO/c1-20(2,3)17-7-5-14(6-8-17)13-21(4)18-9-15-11-19(22)12-16(15)10-18/h5-8,15-16,18-19,22H,9-13H2,1-4H3/t15-,16+,18?,19?.
What are the key properties of (3aR,6aS)-5-[(4-tert-butylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(3aR,6aS)-5-[(4-tert-butylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 301.47 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(4-tert-butylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 134712968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).