(1R,4R)-1-[(1S)-2-[di(propan-2-yl)amino]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C17H31NO2 — CID 90677101

IUPAC(1R,4R)-1-[(1S)-2-[di(propan-2-yl)amino]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC(C)N(C[C@@H](O)[C@]12CC[C@H](CC1=O)C2(C)C)C(C)C
InChIInChI=1S/C17H31NO2/c1-11(2)18(12(3)4)10-15(20)17-8-7-13(9-14(17)19)16(17,5)6/h11-13,15,20H,7-10H2,1-6H3/t13-,15-,17+/m1/s1
InChIKeyRZTGNPULPMLTRT-UNEWFSDZSA-N
MW281.44 g/mol
LogP2.86
Rot. Bonds5

About (1R,4R)-1-[(1S)-2-[di(propan-2-yl)amino]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1R,4R)-1-[(1S)-2-[di(propan-2-yl)amino]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 90677101) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is (1R,4R)-1-[(1S)-2-[di(propan-2-yl)amino]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R)-1-[(1S)-2-[di(propan-2-yl)amino]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID90677101
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name(1R,4R)-1-[(1S)-2-[di(propan-2-yl)amino]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC(C)N(C[C@@H](O)[C@]12CC[C@H](CC1=O)C2(C)C)C(C)C
InChIInChI=1S/C17H31NO2/c1-11(2)18(12(3)4)10-15(20)17-8-7-13(9-14(17)19)16(17,5)6/h11-13,15,20H,7-10H2,1-6H3/t13-,15-,17+/m1/s1
InChIKeyRZTGNPULPMLTRT-UNEWFSDZSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-[(1S)-2-[di(propan-2-yl)amino]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R)-1-[(1S)-2-[di(propan-2-yl)amino]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 90677101) is (1R,4R)-1-[(1S)-2-[di(propan-2-yl)amino]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R)-1-[(1S)-2-[di(propan-2-yl)amino]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R)-1-[(1S)-2-[di(propan-2-yl)amino]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC(C)N(C[C@@H](O)[C@]12CC[C@H](CC1=O)C2(C)C)C(C)C.
What is the InChIKey of (1R,4R)-1-[(1S)-2-[di(propan-2-yl)amino]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is RZTGNPULPMLTRT-UNEWFSDZSA-N. The full InChI is InChI=1S/C17H31NO2/c1-11(2)18(12(3)4)10-15(20)17-8-7-13(9-14(17)19)16(17,5)6/h11-13,15,20H,7-10H2,1-6H3/t13-,15-,17+/m1/s1.
What are the key properties of (1R,4R)-1-[(1S)-2-[di(propan-2-yl)amino]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1R,4R)-1-[(1S)-2-[di(propan-2-yl)amino]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 281.44 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-[(1S)-2-[di(propan-2-yl)amino]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 90677101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).