(2S,3R)-3-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]bicyclo[2.2.1]heptane-2-carboxylic acid

C25H34Cl2N2O3 — CID 11995869

IUPAC(2S,3R)-3-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(C2)[C@H]1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C25H34Cl2N2O3/c26-21-4-3-20(14-22(21)27)32-19-7-9-28(10-8-19)15-16-5-11-29(12-6-16)24-18-2-1-17(13-18)23(24)25(30)31/h3-4,14,16-19,23-24H,1-2,5-13,15H2,(H,30,31)/t17?,18?,23-,24+/m0/s1
InChIKeyZYWASCJYARQRGG-QCAUPAFHSA-N
MW481.46 g/mol
LogP5.05
Rot. Bonds6

About (2S,3R)-3-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]bicyclo[2.2.1]heptane-2-carboxylic acid

(2S,3R)-3-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 11995869) has the molecular formula C25H34Cl2N2O3 and a molecular weight of 481.46 g/mol. Its IUPAC name is (2S,3R)-3-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID11995869
Molecular FormulaC25H34Cl2N2O3
Molecular Weight481.46 g/mol
Exact Mass480.19
IUPAC Name(2S,3R)-3-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(C2)[C@H]1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C25H34Cl2N2O3/c26-21-4-3-20(14-22(21)27)32-19-7-9-28(10-8-19)15-16-5-11-29(12-6-16)24-18-2-1-17(13-18)23(24)25(30)31/h3-4,14,16-19,23-24H,1-2,5-13,15H2,(H,30,31)/t17?,18?,23-,24+/m0/s1
InChIKeyZYWASCJYARQRGG-QCAUPAFHSA-N
XLogP5.05
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 11995869) is (2S,3R)-3-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(C2)[C@H]1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of (2S,3R)-3-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZYWASCJYARQRGG-QCAUPAFHSA-N. The full InChI is InChI=1S/C25H34Cl2N2O3/c26-21-4-3-20(14-22(21)27)32-19-7-9-28(10-8-19)15-16-5-11-29(12-6-16)24-18-2-1-17(13-18)23(24)25(30)31/h3-4,14,16-19,23-24H,1-2,5-13,15H2,(H,30,31)/t17?,18?,23-,24+/m0/s1.
What are the key properties of (2S,3R)-3-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(2S,3R)-3-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 481.46 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 11995869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).