methyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate

C23H30N2O3 — CID 57320821

IUPACmethyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1
InChIInChI=1S/C23H30N2O3/c1-16(23(26)28-3)18-11-12-21(27-2)19(14-18)15-25-20-10-7-13-24-22(20)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,16,20,22,24-25H,7,10,13,15H2,1-3H3/t16?,20-,22-/m0/s1
InChIKeyZHJRRSAPJJFJGV-OIGSQQCRSA-N
MW382.50 g/mol
LogP3.55
Rot. Bonds7

About methyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate

methyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate (PubChem CID 57320821) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate
PubChem CID57320821
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Namemethyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1
InChIInChI=1S/C23H30N2O3/c1-16(23(26)28-3)18-11-12-21(27-2)19(14-18)15-25-20-10-7-13-24-22(20)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,16,20,22,24-25H,7,10,13,15H2,1-3H3/t16?,20-,22-/m0/s1
InChIKeyZHJRRSAPJJFJGV-OIGSQQCRSA-N
XLogP3.55
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenoxy]acetic acid
CID 67618187
N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 18435769
(2S,3S)-N-[(2-methoxy-5-phenylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67618693
(2S,3S)-N-[(2-methoxy-5-methylsulfinylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 70197176
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 15228060
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 67291547
(2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 70200380
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67677445
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;dihydrochloride
CID 71311950
N-[4-methoxy-3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride
CID 70195613
(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
CID 57292442
(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 86758791

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate?
The IUPAC name of methyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate (CID 57320821) is methyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate?
The canonical SMILES for methyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate is COC(=O)C(C)c1ccc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.
What is the InChIKey of methyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate?
The InChIKey is ZHJRRSAPJJFJGV-OIGSQQCRSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-16(23(26)28-3)18-11-12-21(27-2)19(14-18)15-25-20-10-7-13-24-22(20)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,16,20,22,24-25H,7,10,13,15H2,1-3H3/t16?,20-,22-/m0/s1.
What are the key properties of methyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate?
methyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate has a molecular weight of 382.50 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate is sourced from PubChem (CID 57320821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).