methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate

C25H43N3O3 — CID 146552830

IUPACmethyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate
SMILESCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCN(C(O)CC(C)C)CC2)c(N)c1
InChIInChI=1S/C25H43N3O3/c1-17(2)13-24(29)27-11-9-21(10-12-27)28(16-18(3)4)23-8-7-20(15-22(23)26)19(5)14-25(30)31-6/h7-8,15,17-19,21,24,29H,9-14,16,26H2,1-6H3/t19-,24?/m1/s1
InChIKeyGHWLJEMXLWAIEM-PHSANKKPSA-N
MW433.64 g/mol
LogP4.23
Rot. Bonds10

About methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate

methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate (PubChem CID 146552830) has the molecular formula C25H43N3O3 and a molecular weight of 433.64 g/mol. Its IUPAC name is methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate
PubChem CID146552830
Molecular FormulaC25H43N3O3
Molecular Weight433.64 g/mol
Exact Mass433.33
IUPAC Namemethyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate
SMILESCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCN(C(O)CC(C)C)CC2)c(N)c1
InChIInChI=1S/C25H43N3O3/c1-17(2)13-24(29)27-11-9-21(10-12-27)28(16-18(3)4)23-8-7-20(15-22(23)26)19(5)14-25(30)31-6/h7-8,15,17-19,21,24,29H,9-14,16,26H2,1-6H3/t19-,24?/m1/s1
InChIKeyGHWLJEMXLWAIEM-PHSANKKPSA-N
XLogP4.23
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate 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

methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate
CID 135172196
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate
CID 126727432
(3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153231
(3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153174
methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 146553061
methyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 142383605
methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate
CID 122587033
N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide
CID 135171855
ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate
CID 142383558
methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate
CID 140744545
methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 122587355

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate?
The IUPAC name of methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate (CID 146552830) is methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate.
What is the SMILES notation for methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate?
The canonical SMILES for methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate is COC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCN(C(O)CC(C)C)CC2)c(N)c1.
What is the InChIKey of methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate?
The InChIKey is GHWLJEMXLWAIEM-PHSANKKPSA-N. The full InChI is InChI=1S/C25H43N3O3/c1-17(2)13-24(29)27-11-9-21(10-12-27)28(16-18(3)4)23-8-7-20(15-22(23)26)19(5)14-25(30)31-6/h7-8,15,17-19,21,24,29H,9-14,16,26H2,1-6H3/t19-,24?/m1/s1.
What are the key properties of methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate?
methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate has a molecular weight of 433.64 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate is sourced from PubChem (CID 146552830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).