[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate

C19H27NO4 — CID 11925386

IUPAC[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)ccc1C
InChIInChI=1S/C19H27NO4/c1-12-6-5-7-16(14(12)3)20-18(21)11-24-19(22)15-9-8-13(2)17(10-15)23-4/h8-10,12,14,16H,5-7,11H2,1-4H3,(H,20,21)/t12-,14-,16-/m0/s1
InChIKeyCNAXQDIPFHBMAY-NOLJZWGESA-N
MW333.43 g/mol
LogP3.10
Rot. Bonds5

About [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate

[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate (PubChem CID 11925386) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
PubChem CID11925386
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)ccc1C
InChIInChI=1S/C19H27NO4/c1-12-6-5-7-16(14(12)3)20-18(21)11-24-19(22)15-9-8-13(2)17(10-15)23-4/h8-10,12,14,16H,5-7,11H2,1-4H3,(H,20,21)/t12-,14-,16-/m0/s1
InChIKeyCNAXQDIPFHBMAY-NOLJZWGESA-N
XLogP3.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 11908007
methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate
CID 11923909
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382094
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylbenzoate
CID 3324538
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382092
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 11923071
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 6599986
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 41001127
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 11901457
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-iodobenzoate
CID 11916922
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 11907720

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate?
The IUPAC name of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate (CID 11925386) is [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate.
What is the SMILES notation for [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate?
The canonical SMILES for [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate is COc1cc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)ccc1C.
What is the InChIKey of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate?
The InChIKey is CNAXQDIPFHBMAY-NOLJZWGESA-N. The full InChI is InChI=1S/C19H27NO4/c1-12-6-5-7-16(14(12)3)20-18(21)11-24-19(22)15-9-8-13(2)17(10-15)23-4/h8-10,12,14,16H,5-7,11H2,1-4H3,(H,20,21)/t12-,14-,16-/m0/s1.
What are the key properties of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate?
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate has a molecular weight of 333.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate is sourced from PubChem (CID 11925386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).