methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-propan-2-ylphenyl)piperidin-2-yl]acetate

C18H27NO3 — CID 118712021

IUPACmethyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-propan-2-ylphenyl)piperidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](O)[C@@H](C)C(c2ccc(C(C)C)cc2)N1
InChIInChI=1S/C18H27NO3/c1-11(2)13-5-7-14(8-6-13)18-12(3)16(20)9-15(19-18)10-17(21)22-4/h5-8,11-12,15-16,18-20H,9-10H2,1-4H3/t12-,15-,16+,18?/m1/s1
InChIKeyRQTNLJKYFDRWFB-IKZLTCSDSA-N
MW305.42 g/mol
LogP2.77
Rot. Bonds4

About methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-propan-2-ylphenyl)piperidin-2-yl]acetate

methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-propan-2-ylphenyl)piperidin-2-yl]acetate (PubChem CID 118712021) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-propan-2-ylphenyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-propan-2-ylphenyl)piperidin-2-yl]acetate
PubChem CID118712021
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Namemethyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-propan-2-ylphenyl)piperidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](O)[C@@H](C)C(c2ccc(C(C)C)cc2)N1
InChIInChI=1S/C18H27NO3/c1-11(2)13-5-7-14(8-6-13)18-12(3)16(20)9-15(19-18)10-17(21)22-4/h5-8,11-12,15-16,18-20H,9-10H2,1-4H3/t12-,15-,16+,18?/m1/s1
InChIKeyRQTNLJKYFDRWFB-IKZLTCSDSA-N
XLogP2.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-propan-2-ylphenyl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-propan-2-ylphenyl)piperidin-2-yl]acetate (CID 118712021) is methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-propan-2-ylphenyl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-propan-2-ylphenyl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-propan-2-ylphenyl)piperidin-2-yl]acetate is COC(=O)C[C@H]1C[C@H](O)[C@@H](C)C(c2ccc(C(C)C)cc2)N1.
What is the InChIKey of methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-propan-2-ylphenyl)piperidin-2-yl]acetate?
The InChIKey is RQTNLJKYFDRWFB-IKZLTCSDSA-N. The full InChI is InChI=1S/C18H27NO3/c1-11(2)13-5-7-14(8-6-13)18-12(3)16(20)9-15(19-18)10-17(21)22-4/h5-8,11-12,15-16,18-20H,9-10H2,1-4H3/t12-,15-,16+,18?/m1/s1.
What are the key properties of methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-propan-2-ylphenyl)piperidin-2-yl]acetate?
methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-propan-2-ylphenyl)piperidin-2-yl]acetate has a molecular weight of 305.42 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-propan-2-ylphenyl)piperidin-2-yl]acetate is sourced from PubChem (CID 118712021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).