(1R,4R)-1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C21H29ClN2O2 — CID 90677116

IUPAC(1R,4R)-1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1([C@H](O)CN1CCN(c3ccc(Cl)cc3)CC1)C(=O)C2
InChIInChI=1S/C21H29ClN2O2/c1-20(2)15-7-8-21(20,18(25)13-15)19(26)14-23-9-11-24(12-10-23)17-5-3-16(22)4-6-17/h3-6,15,19,26H,7-14H2,1-2H3/t15-,19-,21+/m1/s1
InChIKeyUAJORIAKSVSWGD-VMRPVKRXSA-N
MW376.93 g/mol
LogP3.22
Rot. Bonds4

About (1R,4R)-1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1R,4R)-1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 90677116) has the molecular formula C21H29ClN2O2 and a molecular weight of 376.93 g/mol. Its IUPAC name is (1R,4R)-1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R)-1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID90677116
Molecular FormulaC21H29ClN2O2
Molecular Weight376.93 g/mol
Exact Mass376.19
IUPAC Name(1R,4R)-1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1([C@H](O)CN1CCN(c3ccc(Cl)cc3)CC1)C(=O)C2
InChIInChI=1S/C21H29ClN2O2/c1-20(2)15-7-8-21(20,18(25)13-15)19(26)14-23-9-11-24(12-10-23)17-5-3-16(22)4-6-17/h3-6,15,19,26H,7-14H2,1-2H3/t15-,19-,21+/m1/s1
InChIKeyUAJORIAKSVSWGD-VMRPVKRXSA-N
XLogP3.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R)-1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 90677116) is (1R,4R)-1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R)-1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R)-1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1([C@H](O)CN1CCN(c3ccc(Cl)cc3)CC1)C(=O)C2.
What is the InChIKey of (1R,4R)-1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is UAJORIAKSVSWGD-VMRPVKRXSA-N. The full InChI is InChI=1S/C21H29ClN2O2/c1-20(2)15-7-8-21(20,18(25)13-15)19(26)14-23-9-11-24(12-10-23)17-5-3-16(22)4-6-17/h3-6,15,19,26H,7-14H2,1-2H3/t15-,19-,21+/m1/s1.
What are the key properties of (1R,4R)-1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1R,4R)-1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 376.93 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 90677116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).