ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate

C22H33NO5 — CID 100762435

IUPACethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@]2(OCC)CCC[C@@H](C)C2)ccc1OC(C)C
InChIInChI=1S/C22H33NO5/c1-6-26-20(24)18-13-17(10-11-19(18)28-15(3)4)23-21(25)22(27-7-2)12-8-9-16(5)14-22/h10-11,13,15-16H,6-9,12,14H2,1-5H3,(H,23,25)/t16-,22+/m1/s1
InChIKeyJOUYKAVMNLNRHX-ZHRRBRCNSA-N
MW391.51 g/mol
LogP4.57
Rot. Bonds8

About ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate

ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate (PubChem CID 100762435) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate.

Molecular Properties

Compound Nameethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
PubChem CID100762435
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Nameethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@]2(OCC)CCC[C@@H](C)C2)ccc1OC(C)C
InChIInChI=1S/C22H33NO5/c1-6-26-20(24)18-13-17(10-11-19(18)28-15(3)4)23-21(25)22(27-7-2)12-8-9-16(5)14-22/h10-11,13,15-16H,6-9,12,14H2,1-5H3,(H,23,25)/t16-,22+/m1/s1
InChIKeyJOUYKAVMNLNRHX-ZHRRBRCNSA-N
XLogP4.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate with MolForge

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Related Compounds

ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate
CID 133205439
ethyl 5-[[(1R,3S)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-methoxybenzoate
CID 100762385
ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate
CID 100762130
ethyl 2-butoxy-5-[(1-ethoxy-3-methylcyclohexanecarbonyl)amino]benzoate
CID 133203950
methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100756839
cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100762589
ethyl 5-[[(1S,3S)-3-methyl-1-propoxycyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100767818
methyl 2-ethoxy-5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100762269
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
cis-(1R,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100733359
trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 125060693

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate?
The IUPAC name of ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate (CID 100762435) is ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate.
What is the SMILES notation for ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate?
The canonical SMILES for ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate is CCOC(=O)c1cc(NC(=O)[C@]2(OCC)CCC[C@@H](C)C2)ccc1OC(C)C.
What is the InChIKey of ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate?
The InChIKey is JOUYKAVMNLNRHX-ZHRRBRCNSA-N. The full InChI is InChI=1S/C22H33NO5/c1-6-26-20(24)18-13-17(10-11-19(18)28-15(3)4)23-21(25)22(27-7-2)12-8-9-16(5)14-22/h10-11,13,15-16H,6-9,12,14H2,1-5H3,(H,23,25)/t16-,22+/m1/s1.
What are the key properties of ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate?
ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate has a molecular weight of 391.51 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate is sourced from PubChem (CID 100762435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).