methyl 4-[(3R)-3-[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]butoxy]-2-methylbenzoate

C23H35NO5 — CID 174629704

IUPACmethyl 4-[(3R)-3-[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]butoxy]-2-methylbenzoate
SMILESCOC(=O)c1ccc(OCC[C@@H](C)C2CCN(OC(=O)C(C)(C)C)CC2)cc1C
InChIInChI=1S/C23H35NO5/c1-16(18-9-12-24(13-10-18)29-22(26)23(3,4)5)11-14-28-19-7-8-20(17(2)15-19)21(25)27-6/h7-8,15-16,18H,9-14H2,1-6H3/t16-/m1/s1
InChIKeyYMPDYIWPPKNYBQ-MRXNPFEDSA-N
MW405.54 g/mol
LogP4.40
Rot. Bonds7

About methyl 4-[(3R)-3-[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]butoxy]-2-methylbenzoate

methyl 4-[(3R)-3-[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]butoxy]-2-methylbenzoate (PubChem CID 174629704) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is methyl 4-[(3R)-3-[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]butoxy]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]butoxy]-2-methylbenzoate
PubChem CID174629704
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Namemethyl 4-[(3R)-3-[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]butoxy]-2-methylbenzoate
SMILESCOC(=O)c1ccc(OCC[C@@H](C)C2CCN(OC(=O)C(C)(C)C)CC2)cc1C
InChIInChI=1S/C23H35NO5/c1-16(18-9-12-24(13-10-18)29-22(26)23(3,4)5)11-14-28-19-7-8-20(17(2)15-19)21(25)27-6/h7-8,15-16,18H,9-14H2,1-6H3/t16-/m1/s1
InChIKeyYMPDYIWPPKNYBQ-MRXNPFEDSA-N
XLogP4.40
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]butoxy]-2-methylbenzoate?
The IUPAC name of methyl 4-[(3R)-3-[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]butoxy]-2-methylbenzoate (CID 174629704) is methyl 4-[(3R)-3-[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]butoxy]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[(3R)-3-[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]butoxy]-2-methylbenzoate?
The canonical SMILES for methyl 4-[(3R)-3-[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]butoxy]-2-methylbenzoate is COC(=O)c1ccc(OCC[C@@H](C)C2CCN(OC(=O)C(C)(C)C)CC2)cc1C.
What is the InChIKey of methyl 4-[(3R)-3-[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]butoxy]-2-methylbenzoate?
The InChIKey is YMPDYIWPPKNYBQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H35NO5/c1-16(18-9-12-24(13-10-18)29-22(26)23(3,4)5)11-14-28-19-7-8-20(17(2)15-19)21(25)27-6/h7-8,15-16,18H,9-14H2,1-6H3/t16-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]butoxy]-2-methylbenzoate?
methyl 4-[(3R)-3-[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]butoxy]-2-methylbenzoate has a molecular weight of 405.54 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]butoxy]-2-methylbenzoate is sourced from PubChem (CID 174629704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).