tert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate

C38H48ClNO4 — CID 46845234

IUPACtert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate
SMILESCO[C@@H]1C[C@H]2CC[C@]1(CN(Cc1ccccc1)C(c1ccc(Cl)cc1)C(C(=O)OC(C)(C)C)C(O)c1ccccc1)C2(C)C
InChIInChI=1S/C38H48ClNO4/c1-36(2,3)44-35(42)32(34(41)28-15-11-8-12-16-28)33(27-17-19-30(39)20-18-27)40(24-26-13-9-7-10-14-26)25-38-22-21-29(37(38,4)5)23-31(38)43-6/h7-20,29,31-34,41H,21-25H2,1-6H3/t29-,31-,32?,33?,34?,38-/m1/s1
InChIKeyTUORTTVCTIZDBX-RKQMTAPDSA-N
MW618.26 g/mol
LogP8.42
Rot. Bonds11

About tert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate

tert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate (PubChem CID 46845234) has the molecular formula C38H48ClNO4 and a molecular weight of 618.26 g/mol. Its IUPAC name is tert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate
PubChem CID46845234
Molecular FormulaC38H48ClNO4
Molecular Weight618.26 g/mol
Exact Mass617.33
IUPAC Nametert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate
SMILESCO[C@@H]1C[C@H]2CC[C@]1(CN(Cc1ccccc1)C(c1ccc(Cl)cc1)C(C(=O)OC(C)(C)C)C(O)c1ccccc1)C2(C)C
InChIInChI=1S/C38H48ClNO4/c1-36(2,3)44-35(42)32(34(41)28-15-11-8-12-16-28)33(27-17-19-30(39)20-18-27)40(24-26-13-9-7-10-14-26)25-38-22-21-29(37(38,4)5)23-31(38)43-6/h7-20,29,31-34,41H,21-25H2,1-6H3/t29-,31-,32?,33?,34?,38-/m1/s1
InChIKeyTUORTTVCTIZDBX-RKQMTAPDSA-N
XLogP8.42
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.26
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate (CID 46845234) is tert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate is CO[C@@H]1C[C@H]2CC[C@]1(CN(Cc1ccccc1)C(c1ccc(Cl)cc1)C(C(=O)OC(C)(C)C)C(O)c1ccccc1)C2(C)C.
What is the InChIKey of tert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate?
The InChIKey is TUORTTVCTIZDBX-RKQMTAPDSA-N. The full InChI is InChI=1S/C38H48ClNO4/c1-36(2,3)44-35(42)32(34(41)28-15-11-8-12-16-28)33(27-17-19-30(39)20-18-27)40(24-26-13-9-7-10-14-26)25-38-22-21-29(37(38,4)5)23-31(38)43-6/h7-20,29,31-34,41H,21-25H2,1-6H3/t29-,31-,32?,33?,34?,38-/m1/s1.
What are the key properties of tert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate?
tert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate has a molecular weight of 618.26 g/mol, XLogP of 8.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 46845234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).