methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate

C25H40N2O5 — CID 89249038

IUPACmethyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate
SMILESCOC(=O)CC(CNC(=O)Oc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1)CC(C)C
InChIInChI=1S/C25H40N2O5/c1-18(2)13-19(14-23(28)31-5)16-26-24(29)32-22-11-8-10-20(15-22)25(30)12-7-6-9-21(25)17-27(3)4/h8,10-11,15,18-19,21,30H,6-7,9,12-14,16-17H2,1-5H3,(H,26,29)/t19?,21-,25+/m1/s1
InChIKeyRHMSJXUZUHKJKQ-RLOJFFRMSA-N
MW448.60 g/mol
LogP3.94
Rot. Bonds10

About methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate

methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate (PubChem CID 89249038) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 g/mol. Its IUPAC name is methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate
PubChem CID89249038
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC Namemethyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate
SMILESCOC(=O)CC(CNC(=O)Oc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1)CC(C)C
InChIInChI=1S/C25H40N2O5/c1-18(2)13-19(14-23(28)31-5)16-26-24(29)32-22-11-8-10-20(15-22)25(30)12-7-6-9-21(25)17-27(3)4/h8,10-11,15,18-19,21,30H,6-7,9,12-14,16-17H2,1-5H3,(H,26,29)/t19?,21-,25+/m1/s1
InChIKeyRHMSJXUZUHKJKQ-RLOJFFRMSA-N
XLogP3.94
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate?
The IUPAC name of methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate (CID 89249038) is methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate.
What is the SMILES notation for methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate?
The canonical SMILES for methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate is COC(=O)CC(CNC(=O)Oc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1)CC(C)C.
What is the InChIKey of methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate?
The InChIKey is RHMSJXUZUHKJKQ-RLOJFFRMSA-N. The full InChI is InChI=1S/C25H40N2O5/c1-18(2)13-19(14-23(28)31-5)16-26-24(29)32-22-11-8-10-20(15-22)25(30)12-7-6-9-21(25)17-27(3)4/h8,10-11,15,18-19,21,30H,6-7,9,12-14,16-17H2,1-5H3,(H,26,29)/t19?,21-,25+/m1/s1.
What are the key properties of methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate?
methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate has a molecular weight of 448.60 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate is sourced from PubChem (CID 89249038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).