methyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate

C19H27N3O4 — CID 157014897

IUPACmethyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)[C@@H]3CN(C)CC[C@H]3O)CC2)cc1
InChIInChI=1S/C19H27N3O4/c1-20-8-7-17(23)16(13-20)18(24)22-11-9-21(10-12-22)15-5-3-14(4-6-15)19(25)26-2/h3-6,16-17,23H,7-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyZJOBOPSKLFBXBM-IAGOWNOFSA-N
MW361.44 g/mol
LogP0.43
Rot. Bonds3

About methyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate

methyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate (PubChem CID 157014897) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is methyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate
PubChem CID157014897
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Namemethyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)[C@@H]3CN(C)CC[C@H]3O)CC2)cc1
InChIInChI=1S/C19H27N3O4/c1-20-8-7-17(23)16(13-20)18(24)22-11-9-21(10-12-22)15-5-3-14(4-6-15)19(25)26-2/h3-6,16-17,23H,7-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyZJOBOPSKLFBXBM-IAGOWNOFSA-N
XLogP0.43
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate
CID 154819158
methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride
CID 163333972
methyl 4-[4-(cyclopentylcarbamoyl)piperazin-1-yl]benzoate
CID 113104537
methyl 9-hydroxy-3-[(3R,4S)-4-hydroxy-1-methylpiperidine-3-carbonyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 166614796
[(3R,4S)-4-hydroxy-1-methylpiperidin-3-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 163311834
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate
CID 125468915
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate
CID 99972348
methyl 4-[4-(2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate
CID 70740884

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate (CID 157014897) is methyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)[C@@H]3CN(C)CC[C@H]3O)CC2)cc1.
What is the InChIKey of methyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate?
The InChIKey is ZJOBOPSKLFBXBM-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-20-8-7-17(23)16(13-20)18(24)22-11-9-21(10-12-22)15-5-3-14(4-6-15)19(25)26-2/h3-6,16-17,23H,7-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of methyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate?
methyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate has a molecular weight of 361.44 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 157014897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).