cis-methyl (1R,2S)-2-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate

C25H28ClNO3 — CID 53248109

IUPACcis-methyl (1R,2S)-2-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1[C@@H]2CC[C@H]1CC(O)(c1ccc(Cl)cc1)C2
InChIInChI=1S/C25H28ClNO3/c1-30-23(28)25(18-5-3-2-4-6-18)13-19(25)16-27-21-11-12-22(27)15-24(29,14-21)17-7-9-20(26)10-8-17/h2-10,19,21-22,29H,11-16H2,1H3/t19-,21-,22+,24?,25+/m1/s1
InChIKeyMTXWKGLTAQEMIN-IROASLRRSA-N
MW425.96 g/mol
LogP4.29
Rot. Bonds5

About cis-methyl (1R,2S)-2-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate

cis-methyl (1R,2S)-2-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate (PubChem CID 53248109) has the molecular formula C25H28ClNO3 and a molecular weight of 425.96 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate
PubChem CID53248109
Molecular FormulaC25H28ClNO3
Molecular Weight425.96 g/mol
Exact Mass425.18
IUPAC Namecis-methyl (1R,2S)-2-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1[C@@H]2CC[C@H]1CC(O)(c1ccc(Cl)cc1)C2
InChIInChI=1S/C25H28ClNO3/c1-30-23(28)25(18-5-3-2-4-6-18)13-19(25)16-27-21-11-12-22(27)15-24(29,14-21)17-7-9-20(26)10-8-17/h2-10,19,21-22,29H,11-16H2,1H3/t19-,21-,22+,24?,25+/m1/s1
InChIKeyMTXWKGLTAQEMIN-IROASLRRSA-N
XLogP4.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-methyl (1R,2S)-2-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate (CID 53248109) is cis-methyl (1R,2S)-2-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate is COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1[C@@H]2CC[C@H]1CC(O)(c1ccc(Cl)cc1)C2.
What is the InChIKey of cis-methyl (1R,2S)-2-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate?
The InChIKey is MTXWKGLTAQEMIN-IROASLRRSA-N. The full InChI is InChI=1S/C25H28ClNO3/c1-30-23(28)25(18-5-3-2-4-6-18)13-19(25)16-27-21-11-12-22(27)15-24(29,14-21)17-7-9-20(26)10-8-17/h2-10,19,21-22,29H,11-16H2,1H3/t19-,21-,22+,24?,25+/m1/s1.
What are the key properties of cis-methyl (1R,2S)-2-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate?
cis-methyl (1R,2S)-2-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate has a molecular weight of 425.96 g/mol, XLogP of 4.29, 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-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 53248109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).