(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine

C22H33NO3 — CID 97422535

IUPAC(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine
SMILESCOc1ccc(C[C@H]2CN(C3CCOCC3)CC[C@H]2OCC2CC2)cc1
InChIInChI=1S/C22H33NO3/c1-24-21-6-4-17(5-7-21)14-19-15-23(20-9-12-25-13-10-20)11-8-22(19)26-16-18-2-3-18/h4-7,18-20,22H,2-3,8-16H2,1H3/t19-,22+/m0/s1
InChIKeyHSUGCFNRWYWJQA-SIKLNZKXSA-N
MW359.51 g/mol
LogP3.53
Rot. Bonds7

About (3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine

(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine (PubChem CID 97422535) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine
PubChem CID97422535
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine
SMILESCOc1ccc(C[C@H]2CN(C3CCOCC3)CC[C@H]2OCC2CC2)cc1
InChIInChI=1S/C22H33NO3/c1-24-21-6-4-17(5-7-21)14-19-15-23(20-9-12-25-13-10-20)11-8-22(19)26-16-18-2-3-18/h4-7,18-20,22H,2-3,8-16H2,1H3/t19-,22+/m0/s1
InChIKeyHSUGCFNRWYWJQA-SIKLNZKXSA-N
XLogP3.53
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine?
The IUPAC name of (3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine (CID 97422535) is (3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine.
What is the SMILES notation for (3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine?
The canonical SMILES for (3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine is COc1ccc(C[C@H]2CN(C3CCOCC3)CC[C@H]2OCC2CC2)cc1.
What is the InChIKey of (3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine?
The InChIKey is HSUGCFNRWYWJQA-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H33NO3/c1-24-21-6-4-17(5-7-21)14-19-15-23(20-9-12-25-13-10-20)11-8-22(19)26-16-18-2-3-18/h4-7,18-20,22H,2-3,8-16H2,1H3/t19-,22+/m0/s1.
What are the key properties of (3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine?
(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine has a molecular weight of 359.51 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine is sourced from PubChem (CID 97422535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).