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

C13H16NNaO3 — CID 68688042

IUPACsodium (3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylate
SMILESO=C([O-])[C@H]1CN(Cc2ccccc2)CC[C@H]1O.[Na+]
InChIInChI=1S/C13H17NO3.Na/c15-12-6-7-14(9-11(12)13(16)17)8-10-4-2-1-3-5-10;/h1-5,11-12,15H,6-9H2,(H,16,17);/q;+1/p-1/t11-,12+;/m0./s1
InChIKeyRFHKKTYVPVBZMC-ZVWHLABXSA-M
MW257.26 g/mol
LogP-3.38
Rot. Bonds3

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

sodium (3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylate (PubChem CID 68688042) has the molecular formula C13H16NNaO3 and a molecular weight of 257.26 g/mol. Its IUPAC name is sodium (3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylate.

Molecular Properties

Compound Namesodium (3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylate
PubChem CID68688042
Molecular FormulaC13H16NNaO3
Molecular Weight257.26 g/mol
Exact Mass257.10
IUPAC Namesodium (3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylate
SMILESO=C([O-])[C@H]1CN(Cc2ccccc2)CC[C@H]1O.[Na+]
InChIInChI=1S/C13H17NO3.Na/c15-12-6-7-14(9-11(12)13(16)17)8-10-4-2-1-3-5-10;/h1-5,11-12,15H,6-9H2,(H,16,17);/q;+1/p-1/t11-,12+;/m0./s1
InChIKeyRFHKKTYVPVBZMC-ZVWHLABXSA-M
XLogP-3.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 5-3.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
1-benzyl-5-hydroxyazepane-4-carboxylic acid
CID 83488362
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
1-benzyl-3-hydroxypiperidine-4-carboxamide
CID 146447166
(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
CID 11020873
(3R,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-ol
CID 15450831
1-benzyl-3-ethylpiperidin-4-ol
CID 23003710
1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone
CID 164769335
1-benzyl-3-phenylpiperidine-4-carboxylic acid
CID 3345807
(3R,4R)-1-benzyl-4-phenylpiperidin-3-ol
CID 54282589

Frequently Asked Questions

What is the IUPAC name of sodium (3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylate?
The IUPAC name of sodium (3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylate (CID 68688042) is sodium (3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylate.
What is the SMILES notation for sodium (3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylate?
The canonical SMILES for sodium (3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylate is O=C([O-])[C@H]1CN(Cc2ccccc2)CC[C@H]1O.[Na+].
What is the InChIKey of sodium (3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylate?
The InChIKey is RFHKKTYVPVBZMC-ZVWHLABXSA-M. The full InChI is InChI=1S/C13H17NO3.Na/c15-12-6-7-14(9-11(12)13(16)17)8-10-4-2-1-3-5-10;/h1-5,11-12,15H,6-9H2,(H,16,17);/q;+1/p-1/t11-,12+;/m0./s1.
What are the key properties of sodium (3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylate?
sodium (3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylate has a molecular weight of 257.26 g/mol, XLogP of -3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylate is sourced from PubChem (CID 68688042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).