methyl (2S,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidine-1-carboxylate

C22H35NO4 — CID 54199905

IUPACmethyl (2S,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidine-1-carboxylate
SMILESCCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CCN2C(=O)OC)c(O)c1
InChIInChI=1S/C22H35NO4/c1-5-6-7-8-12-22(2,3)16-9-10-18(20(25)14-16)19-15-17(24)11-13-23(19)21(26)27-4/h9-10,14,17,19,24-25H,5-8,11-13,15H2,1-4H3/t17-,19+/m1/s1
InChIKeyPOMHQBJGMCEOCP-MJGOQNOKSA-N
MW377.53 g/mol
LogP4.90
Rot. Bonds7

About methyl (2S,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidine-1-carboxylate

methyl (2S,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidine-1-carboxylate (PubChem CID 54199905) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidine-1-carboxylate
PubChem CID54199905
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Namemethyl (2S,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidine-1-carboxylate
SMILESCCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CCN2C(=O)OC)c(O)c1
InChIInChI=1S/C22H35NO4/c1-5-6-7-8-12-22(2,3)16-9-10-18(20(25)14-16)19-15-17(24)11-13-23(19)21(26)27-4/h9-10,14,17,19,24-25H,5-8,11-13,15H2,1-4H3/t17-,19+/m1/s1
InChIKeyPOMHQBJGMCEOCP-MJGOQNOKSA-N
XLogP4.90
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride
CID 70413207
(2R,4S)-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1-prop-2-ynylpiperidin-4-ol
CID 86740205
2-[(1R,3R)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol
CID 12788232
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol
CID 12788261
2-[(1S,3R)-3-hydroxycyclohexyl]-5-(2-methylundecan-2-yl)phenol
CID 23846555
methyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate
CID 13105178
2-[(1R,2S,5R)-5-hydroxy-2-methylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 12788220
2-(3-hydroxycyclohexyl)-5-(2-methylhexan-2-yl)phenol
CID 12788248
2-[(1R,2R,5R)-2-ethyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 100924322
3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid
CID 13105184
2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 54204170
2-[5-hydroxy-2-(3-methoxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 13105202

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidine-1-carboxylate (CID 54199905) is methyl (2S,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidine-1-carboxylate is CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CCN2C(=O)OC)c(O)c1.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is POMHQBJGMCEOCP-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H35NO4/c1-5-6-7-8-12-22(2,3)16-9-10-18(20(25)14-16)19-15-17(24)11-13-23(19)21(26)27-4/h9-10,14,17,19,24-25H,5-8,11-13,15H2,1-4H3/t17-,19+/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidine-1-carboxylate?
methyl (2S,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 377.53 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 54199905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).