methyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate

C18H27NO4 — CID 157017257

IUPACmethyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate
SMILESCCC[C@@]1(CO)CN(Cc2ccc(C(=O)OC)cc2)CC[C@H]1O
InChIInChI=1S/C18H27NO4/c1-3-9-18(13-20)12-19(10-8-16(18)21)11-14-4-6-15(7-5-14)17(22)23-2/h4-7,16,20-21H,3,8-13H2,1-2H3/t16-,18+/m1/s1
InChIKeyBPELVOWZBQNEAQ-AEFFLSMTSA-N
MW321.42 g/mol
LogP1.82
Rot. Bonds6

About methyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate

methyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate (PubChem CID 157017257) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate
PubChem CID157017257
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namemethyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate
SMILESCCC[C@@]1(CO)CN(Cc2ccc(C(=O)OC)cc2)CC[C@H]1O
InChIInChI=1S/C18H27NO4/c1-3-9-18(13-20)12-19(10-8-16(18)21)11-14-4-6-15(7-5-14)17(22)23-2/h4-7,16,20-21H,3,8-13H2,1-2H3/t16-,18+/m1/s1
InChIKeyBPELVOWZBQNEAQ-AEFFLSMTSA-N
XLogP1.82
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
CID 155509305
(3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163306788
methyl 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate
CID 157018186
methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate
CID 135181800
lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
CID 158788671
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
methyl 4-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]benzoate
CID 24732678
methyl 4-[(4-amino-3-ethylpiperidin-1-yl)methyl]benzoate
CID 81457170
(3S,4S)-3-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-propylpiperidin-4-ol
CID 157016827
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365
methyl 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylate
CID 155501713

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate (CID 157017257) is methyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate is CCC[C@@]1(CO)CN(Cc2ccc(C(=O)OC)cc2)CC[C@H]1O.
What is the InChIKey of methyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate?
The InChIKey is BPELVOWZBQNEAQ-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H27NO4/c1-3-9-18(13-20)12-19(10-8-16(18)21)11-14-4-6-15(7-5-14)17(22)23-2/h4-7,16,20-21H,3,8-13H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of methyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate?
methyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate has a molecular weight of 321.42 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 157017257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).