ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate

C21H31NO5 — CID 100757005

IUPACethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
SMILESCCCOc1ccc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)cc1C(=O)OCC
InChIInChI=1S/C21H31NO5/c1-5-12-27-18-10-9-16(13-17(18)19(23)26-6-2)22-20(24)21(25-4)11-7-8-15(3)14-21/h9-10,13,15H,5-8,11-12,14H2,1-4H3,(H,22,24)/t15-,21-/m0/s1
InChIKeyWLSKODHMQZUMEE-BTYIYWSLSA-N
MW377.48 g/mol
LogP4.19
Rot. Bonds8

About ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate

ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate (PubChem CID 100757005) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate.

Molecular Properties

Compound Nameethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
PubChem CID100757005
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Nameethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
SMILESCCCOc1ccc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)cc1C(=O)OCC
InChIInChI=1S/C21H31NO5/c1-5-12-27-18-10-9-16(13-17(18)19(23)26-6-2)22-20(24)21(25-4)11-7-8-15(3)14-21/h9-10,13,15H,5-8,11-12,14H2,1-4H3,(H,22,24)/t15-,21-/m0/s1
InChIKeyWLSKODHMQZUMEE-BTYIYWSLSA-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 ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate 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 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
methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100762284
methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100756804
ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate
CID 100757676
ethyl 5-[[(1R,3S)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-methoxybenzoate
CID 100762385
ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate
CID 133205439
ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 100763068
cis-(1S,3S)-N-(4-ethoxy-3-methylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707022

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate?
The IUPAC name of ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate (CID 100757005) is ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate.
What is the SMILES notation for ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate?
The canonical SMILES for ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate is CCCOc1ccc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate?
The InChIKey is WLSKODHMQZUMEE-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H31NO5/c1-5-12-27-18-10-9-16(13-17(18)19(23)26-6-2)22-20(24)21(25-4)11-7-8-15(3)14-21/h9-10,13,15H,5-8,11-12,14H2,1-4H3,(H,22,24)/t15-,21-/m0/s1.
What are the key properties of ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate?
ethyl 5-[[(1S,3S)-1-methoxy-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 ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate is sourced from PubChem (CID 100757005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).