(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine

C21H31NO2 — CID 97422525

IUPAC(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine
SMILESc1ccc(C[C@H]2CN(C3CCOCC3)CC[C@H]2OCC2CC2)cc1
InChIInChI=1S/C21H31NO2/c1-2-4-17(5-3-1)14-19-15-22(20-9-12-23-13-10-20)11-8-21(19)24-16-18-6-7-18/h1-5,18-21H,6-16H2/t19-,21+/m0/s1
InChIKeyHNLFCIXVNKRYSE-PZJWPPBQSA-N
MW329.48 g/mol
LogP3.53
Rot. Bonds6

About (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine

(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine (PubChem CID 97422525) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine
PubChem CID97422525
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine
SMILESc1ccc(C[C@H]2CN(C3CCOCC3)CC[C@H]2OCC2CC2)cc1
InChIInChI=1S/C21H31NO2/c1-2-4-17(5-3-1)14-19-15-22(20-9-12-23-13-10-20)11-8-21(19)24-16-18-6-7-18/h1-5,18-21H,6-16H2/t19-,21+/m0/s1
InChIKeyHNLFCIXVNKRYSE-PZJWPPBQSA-N
XLogP3.53
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine?
The IUPAC name of (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine (CID 97422525) is (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine.
What is the SMILES notation for (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine?
The canonical SMILES for (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine is c1ccc(C[C@H]2CN(C3CCOCC3)CC[C@H]2OCC2CC2)cc1.
What is the InChIKey of (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine?
The InChIKey is HNLFCIXVNKRYSE-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H31NO2/c1-2-4-17(5-3-1)14-19-15-22(20-9-12-23-13-10-20)11-8-21(19)24-16-18-6-7-18/h1-5,18-21H,6-16H2/t19-,21+/m0/s1.
What are the key properties of (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine?
(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine has a molecular weight of 329.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine is sourced from PubChem (CID 97422525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).