methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate

C19H27NO5 — CID 11923909

IUPACmethyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)c(OC)c1
InChIInChI=1S/C19H27NO5/c1-12-6-5-7-15(13(12)2)20-18(21)11-25-16-9-8-14(19(22)24-4)10-17(16)23-3/h8-10,12-13,15H,5-7,11H2,1-4H3,(H,20,21)/t12-,13+,15-/m0/s1
InChIKeyBPUFIBQQGKFDHJ-GUTXKFCHSA-N
MW349.43 g/mol
LogP2.80
Rot. Bonds6

About methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate

methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 11923909) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate
PubChem CID11923909
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namemethyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)c(OC)c1
InChIInChI=1S/C19H27NO5/c1-12-6-5-7-15(13(12)2)20-18(21)11-25-16-9-8-14(19(22)24-4)10-17(16)23-3/h8-10,12-13,15H,5-7,11H2,1-4H3,(H,20,21)/t12-,13+,15-/m0/s1
InChIKeyBPUFIBQQGKFDHJ-GUTXKFCHSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 41001127
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 11908007
2-(4-cyano-2-methoxyphenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11914832
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 11925386
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 11901457
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 11916939
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 11920818
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 42966109
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194526
2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11919791
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946300
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946299

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate?
The IUPAC name of methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate (CID 11923909) is methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate is COC(=O)c1ccc(OCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)c(OC)c1.
What is the InChIKey of methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate?
The InChIKey is BPUFIBQQGKFDHJ-GUTXKFCHSA-N. The full InChI is InChI=1S/C19H27NO5/c1-12-6-5-7-15(13(12)2)20-18(21)11-25-16-9-8-14(19(22)24-4)10-17(16)23-3/h8-10,12-13,15H,5-7,11H2,1-4H3,(H,20,21)/t12-,13+,15-/m0/s1.
What are the key properties of methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate?
methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 349.43 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 11923909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).