(3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol

C17H27NO3 — CID 56887437

IUPAC(3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol
SMILESCOc1ccc(C(C)C)cc1CN1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C17H27NO3/c1-12(2)13-4-5-17(21-3)15(8-13)9-18-7-6-14(11-19)16(20)10-18/h4-5,8,12,14,16,19-20H,6-7,9-11H2,1-3H3/t14-,16-/m1/s1
InChIKeyZGYMCZSTXBNUKX-GDBMZVCRSA-N
MW293.41 g/mol
LogP1.99
Rot. Bonds5

About (3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol

(3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol (PubChem CID 56887437) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol
PubChem CID56887437
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name(3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol
SMILESCOc1ccc(C(C)C)cc1CN1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C17H27NO3/c1-12(2)13-4-5-17(21-3)15(8-13)9-18-7-6-14(11-19)16(20)10-18/h4-5,8,12,14,16,19-20H,6-7,9-11H2,1-3H3/t14-,16-/m1/s1
InChIKeyZGYMCZSTXBNUKX-GDBMZVCRSA-N
XLogP1.99
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol with MolForge

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Related Compounds

1-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
CID 82159596
1-[4-methoxy-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]ethanol
CID 64597058
(3R,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155492053
(1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 72858921
(2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one
CID 58368973
1-[4-methoxy-3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]ethanamine
CID 102965482
1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62917327
(3R,4R)-4-(hydroxymethyl)-1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]piperidin-3-ol
CID 134714483
1-[1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103975675
(3R,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155493220
(2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one
CID 44625195
1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol
CID 102964565

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol (CID 56887437) is (3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol is COc1ccc(C(C)C)cc1CN1CC[C@H](CO)[C@H](O)C1.
What is the InChIKey of (3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol?
The InChIKey is ZGYMCZSTXBNUKX-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H27NO3/c1-12(2)13-4-5-17(21-3)15(8-13)9-18-7-6-14(11-19)16(20)10-18/h4-5,8,12,14,16,19-20H,6-7,9-11H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of (3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol?
(3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol has a molecular weight of 293.41 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol is sourced from PubChem (CID 56887437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).