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Methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate

C20H29NO5 — CID 100756839

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)ccc1OC(C)C
InChIInChI=1S/C20H29NO5/c1-13(2)26-17-9-8-15(11-16(17)18(22)24-4)21-19(23)20(25-5)10-6-7-14(3)12-20/h8-9,11,13-14H,6-7,10,12H2,1-5H3,(H,21,23)/t14-,20-/m1/s1
InChIKeyPYIHUXVPIXCAJZ-JLTOFOAXSA-N
MW363.45 g/mol
LogP3.79
Rot. Bonds6

About Methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate

Methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate (PubChem CID 100756839) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate.

Molecular Properties

Compound NameMethyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
PubChem CID100756839
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Namemethyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)ccc1OC(C)C
InChIInChI=1S/C20H29NO5/c1-13(2)26-17-9-8-15(11-16(17)18(22)24-4)21-19(23)20(25-5)10-6-7-14(3)12-20/h8-9,11,13-14H,6-7,10,12H2,1-5H3,(H,21,23)/t14-,20-/m1/s1
InChIKeyPYIHUXVPIXCAJZ-JLTOFOAXSA-N
XLogP3.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze Methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate?
The IUPAC name of Methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate (CID 100756839) is methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate.
What is the SMILES notation for Methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate?
The canonical SMILES for Methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate is COC(=O)c1cc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)ccc1OC(C)C.
What is the InChIKey of Methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate?
The InChIKey is PYIHUXVPIXCAJZ-JLTOFOAXSA-N. The full InChI is InChI=1S/C20H29NO5/c1-13(2)26-17-9-8-15(11-16(17)18(22)24-4)21-19(23)20(25-5)10-6-7-14(3)12-20/h8-9,11,13-14H,6-7,10,12H2,1-5H3,(H,21,23)/t14-,20-/m1/s1.
What are the key properties of Methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate?
Methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate has a molecular weight of 363.45 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate is sourced from PubChem (CID 100756839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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