methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate

C19H27NO5 — CID 100756804

IUPACmethyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
SMILESCCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)cc1C(=O)OC
InChIInChI=1S/C19H27NO5/c1-5-25-16-9-8-14(11-15(16)17(21)23-3)20-18(22)19(24-4)10-6-7-13(2)12-19/h8-9,11,13H,5-7,10,12H2,1-4H3,(H,20,22)/t13-,19+/m0/s1
InChIKeyBPTHEHVLCCSTKM-ORAYPTAESA-N
MW349.43 g/mol
LogP3.41
Rot. Bonds6

About methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate

methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate (PubChem CID 100756804) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
PubChem CID100756804
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namemethyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
SMILESCCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)cc1C(=O)OC
InChIInChI=1S/C19H27NO5/c1-5-25-16-9-8-14(11-15(16)17(21)23-3)20-18(22)19(24-4)10-6-7-13(2)12-19/h8-9,11,13H,5-7,10,12H2,1-4H3,(H,20,22)/t13-,19+/m0/s1
InChIKeyBPTHEHVLCCSTKM-ORAYPTAESA-N
XLogP3.41
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-ethoxy-5-[[(1S,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100756963
ethyl 2-ethoxy-5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100756976
methyl 2-ethoxy-5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100762269
methyl 5-[(1-methoxy-3-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 133229890
methyl 5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-(2-methylpropoxy)benzoate
CID 100756892
cis-(1S,3S)-N-(4-ethoxy-3-methylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707022
ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100757005
methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100762284
methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100756839
methyl 2-ethoxy-5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]benzoate
CID 100763017
methyl 2-ethoxy-5-[(1-ethoxycyclopentanecarbonyl)amino]benzoate
CID 100761596
methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762098

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate?
The IUPAC name of methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate (CID 100756804) is methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate is CCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)cc1C(=O)OC.
What is the InChIKey of methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate?
The InChIKey is BPTHEHVLCCSTKM-ORAYPTAESA-N. The full InChI is InChI=1S/C19H27NO5/c1-5-25-16-9-8-14(11-15(16)17(21)23-3)20-18(22)19(24-4)10-6-7-13(2)12-19/h8-9,11,13H,5-7,10,12H2,1-4H3,(H,20,22)/t13-,19+/m0/s1.
What are the key properties of methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate?
methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate has a molecular weight of 349.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 100756804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).