methyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate

C28H35BrN2O3 — CID 118299327

IUPACmethyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(Cc2cccc(Br)c2)(CN(C(C)=O)[C@@H]2CC2c2ccccc2)CC1
InChIInChI=1S/C28H35BrN2O3/c1-21(32)31(26-18-25(26)23-8-4-3-5-9-23)20-28(19-22-7-6-10-24(29)17-22)12-15-30(16-13-28)14-11-27(33)34-2/h3-10,17,25-26H,11-16,18-20H2,1-2H3/t25?,26-/m1/s1
InChIKeyJJPBOGWJMRAOJE-FXDYGKIASA-N
MW527.50 g/mol
LogP5.04
Rot. Bonds9

About methyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate

methyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate (PubChem CID 118299327) has the molecular formula C28H35BrN2O3 and a molecular weight of 527.50 g/mol. Its IUPAC name is methyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate
PubChem CID118299327
Molecular FormulaC28H35BrN2O3
Molecular Weight527.50 g/mol
Exact Mass526.18
IUPAC Namemethyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(Cc2cccc(Br)c2)(CN(C(C)=O)[C@@H]2CC2c2ccccc2)CC1
InChIInChI=1S/C28H35BrN2O3/c1-21(32)31(26-18-25(26)23-8-4-3-5-9-23)20-28(19-22-7-6-10-24(29)17-22)12-15-30(16-13-28)14-11-27(33)34-2/h3-10,17,25-26H,11-16,18-20H2,1-2H3/t25?,26-/m1/s1
InChIKeyJJPBOGWJMRAOJE-FXDYGKIASA-N
XLogP5.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate (CID 118299327) is methyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate is COC(=O)CCN1CCC(Cc2cccc(Br)c2)(CN(C(C)=O)[C@@H]2CC2c2ccccc2)CC1.
What is the InChIKey of methyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate?
The InChIKey is JJPBOGWJMRAOJE-FXDYGKIASA-N. The full InChI is InChI=1S/C28H35BrN2O3/c1-21(32)31(26-18-25(26)23-8-4-3-5-9-23)20-28(19-22-7-6-10-24(29)17-22)12-15-30(16-13-28)14-11-27(33)34-2/h3-10,17,25-26H,11-16,18-20H2,1-2H3/t25?,26-/m1/s1.
What are the key properties of methyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate?
methyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate has a molecular weight of 527.50 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 118299327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).