(1R,2S,3S,5R)-6,6-dimethyl-2-[(2-propan-2-ylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol

C19H29NO2 — CID 10542488

IUPAC(1R,2S,3S,5R)-6,6-dimethyl-2-[(2-propan-2-ylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol
SMILESCC(C)c1ccccc1NC[C@@]1(O)[C@@H]2C[C@H](C[C@@H]1O)C2(C)C
InChIInChI=1S/C19H29NO2/c1-12(2)14-7-5-6-8-15(14)20-11-19(22)16-9-13(10-17(19)21)18(16,3)4/h5-8,12-13,16-17,20-22H,9-11H2,1-4H3/t13-,16-,17+,19-/m1/s1
InChIKeyXACXFUBCXXLXEW-UEILYKACSA-N
MW303.45 g/mol
LogP3.38
Rot. Bonds4

About (1R,2S,3S,5R)-6,6-dimethyl-2-[(2-propan-2-ylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol

(1R,2S,3S,5R)-6,6-dimethyl-2-[(2-propan-2-ylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol (PubChem CID 10542488) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (1R,2S,3S,5R)-6,6-dimethyl-2-[(2-propan-2-ylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol.

Molecular Properties

Compound Name(1R,2S,3S,5R)-6,6-dimethyl-2-[(2-propan-2-ylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol
PubChem CID10542488
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(1R,2S,3S,5R)-6,6-dimethyl-2-[(2-propan-2-ylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol
SMILESCC(C)c1ccccc1NC[C@@]1(O)[C@@H]2C[C@H](C[C@@H]1O)C2(C)C
InChIInChI=1S/C19H29NO2/c1-12(2)14-7-5-6-8-15(14)20-11-19(22)16-9-13(10-17(19)21)18(16,3)4/h5-8,12-13,16-17,20-22H,9-11H2,1-4H3/t13-,16-,17+,19-/m1/s1
InChIKeyXACXFUBCXXLXEW-UEILYKACSA-N
XLogP3.38
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5R)-6,6-dimethyl-2-[(2-propan-2-ylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol?
The IUPAC name of (1R,2S,3S,5R)-6,6-dimethyl-2-[(2-propan-2-ylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol (CID 10542488) is (1R,2S,3S,5R)-6,6-dimethyl-2-[(2-propan-2-ylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol.
What is the SMILES notation for (1R,2S,3S,5R)-6,6-dimethyl-2-[(2-propan-2-ylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol?
The canonical SMILES for (1R,2S,3S,5R)-6,6-dimethyl-2-[(2-propan-2-ylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol is CC(C)c1ccccc1NC[C@@]1(O)[C@@H]2C[C@H](C[C@@H]1O)C2(C)C.
What is the InChIKey of (1R,2S,3S,5R)-6,6-dimethyl-2-[(2-propan-2-ylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol?
The InChIKey is XACXFUBCXXLXEW-UEILYKACSA-N. The full InChI is InChI=1S/C19H29NO2/c1-12(2)14-7-5-6-8-15(14)20-11-19(22)16-9-13(10-17(19)21)18(16,3)4/h5-8,12-13,16-17,20-22H,9-11H2,1-4H3/t13-,16-,17+,19-/m1/s1.
What are the key properties of (1R,2S,3S,5R)-6,6-dimethyl-2-[(2-propan-2-ylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol?
(1R,2S,3S,5R)-6,6-dimethyl-2-[(2-propan-2-ylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol has a molecular weight of 303.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5R)-6,6-dimethyl-2-[(2-propan-2-ylanilino)methyl]bicyclo[3.1.1]heptane-2,3-diol is sourced from PubChem (CID 10542488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).