(1R,4R)-1-[(1R)-1-hydroxy-2-pyrrolidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C15H25NO2 — CID 90677102

IUPAC(1R,4R)-1-[(1R)-1-hydroxy-2-pyrrolidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1([C@@H](O)CN1CCCC1)C(=O)C2
InChIInChI=1S/C15H25NO2/c1-14(2)11-5-6-15(14,12(17)9-11)13(18)10-16-7-3-4-8-16/h11,13,18H,3-10H2,1-2H3/t11-,13+,15+/m1/s1
InChIKeyMPBDQDHKJICIMV-ZLDLUXBVSA-N
MW251.37 g/mol
LogP1.84
Rot. Bonds3

About (1R,4R)-1-[(1R)-1-hydroxy-2-pyrrolidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1R,4R)-1-[(1R)-1-hydroxy-2-pyrrolidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 90677102) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (1R,4R)-1-[(1R)-1-hydroxy-2-pyrrolidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R)-1-[(1R)-1-hydroxy-2-pyrrolidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID90677102
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(1R,4R)-1-[(1R)-1-hydroxy-2-pyrrolidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1([C@@H](O)CN1CCCC1)C(=O)C2
InChIInChI=1S/C15H25NO2/c1-14(2)11-5-6-15(14,12(17)9-11)13(18)10-16-7-3-4-8-16/h11,13,18H,3-10H2,1-2H3/t11-,13+,15+/m1/s1
InChIKeyMPBDQDHKJICIMV-ZLDLUXBVSA-N
XLogP1.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-[(1R)-1-hydroxy-2-pyrrolidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R)-1-[(1R)-1-hydroxy-2-pyrrolidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 90677102) is (1R,4R)-1-[(1R)-1-hydroxy-2-pyrrolidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R)-1-[(1R)-1-hydroxy-2-pyrrolidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R)-1-[(1R)-1-hydroxy-2-pyrrolidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1([C@@H](O)CN1CCCC1)C(=O)C2.
What is the InChIKey of (1R,4R)-1-[(1R)-1-hydroxy-2-pyrrolidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is MPBDQDHKJICIMV-ZLDLUXBVSA-N. The full InChI is InChI=1S/C15H25NO2/c1-14(2)11-5-6-15(14,12(17)9-11)13(18)10-16-7-3-4-8-16/h11,13,18H,3-10H2,1-2H3/t11-,13+,15+/m1/s1.
What are the key properties of (1R,4R)-1-[(1R)-1-hydroxy-2-pyrrolidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1R,4R)-1-[(1R)-1-hydroxy-2-pyrrolidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 251.37 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-[(1R)-1-hydroxy-2-pyrrolidin-1-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 90677102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).