methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate

C21H31NO5 — CID 100762284

IUPACmethyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
SMILESCCCOc1ccc(NC(=O)[C@@]2(OCC)CCC[C@@H](C)C2)cc1C(=O)OC
InChIInChI=1S/C21H31NO5/c1-5-12-26-18-10-9-16(13-17(18)19(23)25-4)22-20(24)21(27-6-2)11-7-8-15(3)14-21/h9-10,13,15H,5-8,11-12,14H2,1-4H3,(H,22,24)/t15-,21-/m1/s1
InChIKeyZSYLFUCGYIVEFI-QVKFZJNVSA-N
MW377.48 g/mol
LogP4.19
Rot. Bonds8

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

methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate (PubChem CID 100762284) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
PubChem CID100762284
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Namemethyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
SMILESCCCOc1ccc(NC(=O)[C@@]2(OCC)CCC[C@@H](C)C2)cc1C(=O)OC
InChIInChI=1S/C21H31NO5/c1-5-12-26-18-10-9-16(13-17(18)19(23)25-4)22-20(24)21(27-6-2)11-7-8-15(3)14-21/h9-10,13,15H,5-8,11-12,14H2,1-4H3,(H,22,24)/t15-,21-/m1/s1
InChIKeyZSYLFUCGYIVEFI-QVKFZJNVSA-N
XLogP4.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
ethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100767818
ethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate
CID 133203950
ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100757005
methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100756804
ethyl 5-[[(1R,3S)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-methoxybenzoate
CID 100762385
ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 100763068
methyl 2-ethoxy-5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]benzoate
CID 100763017
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-[(1-ethoxycyclopentanecarbonyl)amino]benzoate
CID 100761596

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate?
The IUPAC name of methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate (CID 100762284) is methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate.
What is the SMILES notation for methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate?
The canonical SMILES for methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate is CCCOc1ccc(NC(=O)[C@@]2(OCC)CCC[C@@H](C)C2)cc1C(=O)OC.
What is the InChIKey of methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate?
The InChIKey is ZSYLFUCGYIVEFI-QVKFZJNVSA-N. The full InChI is InChI=1S/C21H31NO5/c1-5-12-26-18-10-9-16(13-17(18)19(23)25-4)22-20(24)21(27-6-2)11-7-8-15(3)14-21/h9-10,13,15H,5-8,11-12,14H2,1-4H3,(H,22,24)/t15-,21-/m1/s1.
What are the key properties of methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate?
methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate has a molecular weight of 377.48 g/mol, XLogP of 4.19, 8 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-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate is sourced from PubChem (CID 100762284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).