(3S,4S)-1-(1-benzylpiperidin-4-yl)-4-ethoxypyrrolidin-3-ol

C18H28N2O2 — CID 91786054

IUPAC(3S,4S)-1-(1-benzylpiperidin-4-yl)-4-ethoxypyrrolidin-3-ol
SMILESCCO[C@H]1CN(C2CCN(Cc3ccccc3)CC2)C[C@@H]1O
InChIInChI=1S/C18H28N2O2/c1-2-22-18-14-20(13-17(18)21)16-8-10-19(11-9-16)12-15-6-4-3-5-7-15/h3-7,16-18,21H,2,8-14H2,1H3/t17-,18-/m0/s1
InChIKeyKBTMLRVVHBKIBS-ROUUACIJSA-N
MW304.43 g/mol
LogP1.73
Rot. Bonds5

About (3S,4S)-1-(1-benzylpiperidin-4-yl)-4-ethoxypyrrolidin-3-ol

(3S,4S)-1-(1-benzylpiperidin-4-yl)-4-ethoxypyrrolidin-3-ol (PubChem CID 91786054) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (3S,4S)-1-(1-benzylpiperidin-4-yl)-4-ethoxypyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(1-benzylpiperidin-4-yl)-4-ethoxypyrrolidin-3-ol
PubChem CID91786054
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(3S,4S)-1-(1-benzylpiperidin-4-yl)-4-ethoxypyrrolidin-3-ol
SMILESCCO[C@H]1CN(C2CCN(Cc3ccccc3)CC2)C[C@@H]1O
InChIInChI=1S/C18H28N2O2/c1-2-22-18-14-20(13-17(18)21)16-8-10-19(11-9-16)12-15-6-4-3-5-7-15/h3-7,16-18,21H,2,8-14H2,1H3/t17-,18-/m0/s1
InChIKeyKBTMLRVVHBKIBS-ROUUACIJSA-N
XLogP1.73
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-ethoxy-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-3-ol
CID 133267131
(3R,4R)-1-(1-benzylpiperidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134704934
1-(1-benzylpiperidin-4-yl)piperidin-4-ol
CID 67272846
(3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine
CID 130914689
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
1-benzyl-4-(3-methylpiperidin-1-yl)piperidine
CID 2846252
1-benzyl-3-methoxypiperidin-4-ol
CID 54277205
1-(1-benzylpiperidin-4-yl)-3,6-dihydro-2H-pyridine
CID 141068569
1-(1-benzylpiperidin-4-yl)-4-butylpiperazine
CID 68897580
1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-(1-benzylpiperidin-4-yl)-4-tert-butylpiperazine
CID 68898535
1-(1-benzylpiperidin-4-yl)-4-[(2R)-butan-2-yl]piperazine
CID 796148

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-benzylpiperidin-4-yl)-4-ethoxypyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-(1-benzylpiperidin-4-yl)-4-ethoxypyrrolidin-3-ol (CID 91786054) is (3S,4S)-1-(1-benzylpiperidin-4-yl)-4-ethoxypyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(1-benzylpiperidin-4-yl)-4-ethoxypyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-(1-benzylpiperidin-4-yl)-4-ethoxypyrrolidin-3-ol is CCO[C@H]1CN(C2CCN(Cc3ccccc3)CC2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-(1-benzylpiperidin-4-yl)-4-ethoxypyrrolidin-3-ol?
The InChIKey is KBTMLRVVHBKIBS-ROUUACIJSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-2-22-18-14-20(13-17(18)21)16-8-10-19(11-9-16)12-15-6-4-3-5-7-15/h3-7,16-18,21H,2,8-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of (3S,4S)-1-(1-benzylpiperidin-4-yl)-4-ethoxypyrrolidin-3-ol?
(3S,4S)-1-(1-benzylpiperidin-4-yl)-4-ethoxypyrrolidin-3-ol has a molecular weight of 304.43 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-benzylpiperidin-4-yl)-4-ethoxypyrrolidin-3-ol is sourced from PubChem (CID 91786054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).