[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate

C19H27NO3 — CID 6599986

IUPAC[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)c1
InChIInChI=1S/C19H27NO3/c1-12-8-13(2)10-16(9-12)19(22)23-11-18(21)20-17-7-5-6-14(3)15(17)4/h8-10,14-15,17H,5-7,11H2,1-4H3,(H,20,21)/t14-,15-,17-/m0/s1
InChIKeyHKEYPSIBFGCXCI-ZOBUZTSGSA-N
MW317.43 g/mol
LogP3.40
Rot. Bonds4

About [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate

[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate (PubChem CID 6599986) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
PubChem CID6599986
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)c1
InChIInChI=1S/C19H27NO3/c1-12-8-13(2)10-16(9-12)19(22)23-11-18(21)20-17-7-5-6-14(3)15(17)4/h8-10,14-15,17H,5-7,11H2,1-4H3,(H,20,21)/t14-,15-,17-/m0/s1
InChIKeyHKEYPSIBFGCXCI-ZOBUZTSGSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520243
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylbenzoate
CID 3324538
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382094
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382092
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 7925535
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 11907720
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(3,5-dimethylphenoxy)acetamide
CID 11919770
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 11904454
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7439993
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-iodobenzoate
CID 11916922
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 11925386

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate (CID 6599986) is [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)c1.
What is the InChIKey of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate?
The InChIKey is HKEYPSIBFGCXCI-ZOBUZTSGSA-N. The full InChI is InChI=1S/C19H27NO3/c1-12-8-13(2)10-16(9-12)19(22)23-11-18(21)20-17-7-5-6-14(3)15(17)4/h8-10,14-15,17H,5-7,11H2,1-4H3,(H,20,21)/t14-,15-,17-/m0/s1.
What are the key properties of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate?
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate has a molecular weight of 317.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 6599986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).