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

C21H31NO5 — CID 100756892

IUPACmethyl 5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-(2-methylpropoxy)benzoate
SMILESCOC(=O)c1cc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)ccc1OCC(C)C
InChIInChI=1S/C21H31NO5/c1-14(2)13-27-18-9-8-16(11-17(18)19(23)25-4)22-20(24)21(26-5)10-6-7-15(3)12-21/h8-9,11,14-15H,6-7,10,12-13H2,1-5H3,(H,22,24)/t15-,21+/m0/s1
InChIKeyGXSMBPXWKGCPMQ-YCRPNKLZSA-N
MW377.48 g/mol
LogP4.04
Rot. Bonds7

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

methyl 5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-(2-methylpropoxy)benzoate (PubChem CID 100756892) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl 5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-(2-methylpropoxy)benzoate
PubChem CID100756892
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Namemethyl 5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-(2-methylpropoxy)benzoate
SMILESCOC(=O)c1cc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)ccc1OCC(C)C
InChIInChI=1S/C21H31NO5/c1-14(2)13-27-18-9-8-16(11-17(18)19(23)25-4)22-20(24)21(26-5)10-6-7-15(3)12-21/h8-9,11,14-15H,6-7,10,12-13H2,1-5H3,(H,22,24)/t15-,21+/m0/s1
InChIKeyGXSMBPXWKGCPMQ-YCRPNKLZSA-N
XLogP4.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100756804
methyl 5-[(1-methoxy-3-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 133229890
methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100756839
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
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
cis-(1S,3S)-N-(4-ethoxy-3-methylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707022
N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 133203958
trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 125061182
trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707161

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-(2-methylpropoxy)benzoate?
The IUPAC name of methyl 5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-(2-methylpropoxy)benzoate (CID 100756892) is methyl 5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-(2-methylpropoxy)benzoate.
What is the SMILES notation for methyl 5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-(2-methylpropoxy)benzoate?
The canonical SMILES for methyl 5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-(2-methylpropoxy)benzoate is COC(=O)c1cc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)ccc1OCC(C)C.
What is the InChIKey of methyl 5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-(2-methylpropoxy)benzoate?
The InChIKey is GXSMBPXWKGCPMQ-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H31NO5/c1-14(2)13-27-18-9-8-16(11-17(18)19(23)25-4)22-20(24)21(26-5)10-6-7-15(3)12-21/h8-9,11,14-15H,6-7,10,12-13H2,1-5H3,(H,22,24)/t15-,21+/m0/s1.
What are the key properties of methyl 5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-(2-methylpropoxy)benzoate?
methyl 5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-(2-methylpropoxy)benzoate has a molecular weight of 377.48 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-(2-methylpropoxy)benzoate is sourced from PubChem (CID 100756892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).