cis-methyl (1R,2S)-2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylate

C23H26ClNO3 — CID 11574874

IUPACcis-methyl (1R,2S)-2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H26ClNO3/c1-28-21(26)23(18-5-3-2-4-6-18)15-19(23)16-25-13-11-22(27,12-14-25)17-7-9-20(24)10-8-17/h2-10,19,27H,11-16H2,1H3/t19-,23+/m1/s1
InChIKeyXQIPLSFFYJNKFR-XXBNENTESA-N
MW399.92 g/mol
LogP3.75
Rot. Bonds5

About cis-methyl (1R,2S)-2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylate

cis-methyl (1R,2S)-2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylate (PubChem CID 11574874) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylate
PubChem CID11574874
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Namecis-methyl (1R,2S)-2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H26ClNO3/c1-28-21(26)23(18-5-3-2-4-6-18)15-19(23)16-25-13-11-22(27,12-14-25)17-7-9-20(24)10-8-17/h2-10,19,27H,11-16H2,1H3/t19-,23+/m1/s1
InChIKeyXQIPLSFFYJNKFR-XXBNENTESA-N
XLogP3.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylate (CID 11574874) is cis-methyl (1R,2S)-2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylate is COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of cis-methyl (1R,2S)-2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylate?
The InChIKey is XQIPLSFFYJNKFR-XXBNENTESA-N. The full InChI is InChI=1S/C23H26ClNO3/c1-28-21(26)23(18-5-3-2-4-6-18)15-19(23)16-25-13-11-22(27,12-14-25)17-7-9-20(24)10-8-17/h2-10,19,27H,11-16H2,1H3/t19-,23+/m1/s1.
What are the key properties of cis-methyl (1R,2S)-2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylate?
cis-methyl (1R,2S)-2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylate has a molecular weight of 399.92 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 11574874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).