methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate

C14H19NO3 — CID 86328839

IUPACmethyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@H]1O
InChIInChI=1S/C14H19NO3/c1-18-14(17)12-10-15(8-7-13(12)16)9-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3/t12-,13+/m1/s1
InChIKeyLNTDJAQQPGLCGB-OLZOCXBDSA-N
MW249.31 g/mol
LogP1.04
Rot. Bonds3

About methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate

methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate (PubChem CID 86328839) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
PubChem CID86328839
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@H]1O
InChIInChI=1S/C14H19NO3/c1-18-14(17)12-10-15(8-7-13(12)16)9-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3/t12-,13+/m1/s1
InChIKeyLNTDJAQQPGLCGB-OLZOCXBDSA-N
XLogP1.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
sodium (3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 68688042
1-benzyl-3-methoxypiperidin-4-ol
CID 54277205
1-benzyl-5-hydroxyazepane-4-carboxylic acid
CID 83488362
methyl (3S,4S)-1-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylate
CID 129493931
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 68912699
(3R,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-ol
CID 15450831
methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate
CID 115937759
1-benzyl-3-hydroxypiperidine-4-carboxamide
CID 146447166

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate (CID 86328839) is methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate is COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@H]1O.
What is the InChIKey of methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate?
The InChIKey is LNTDJAQQPGLCGB-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H19NO3/c1-18-14(17)12-10-15(8-7-13(12)16)9-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate?
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate is sourced from PubChem (CID 86328839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).