[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate

C19H24N2O4 — CID 11935461

IUPAC[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)Cc2noc3ccccc23)CCC[C@@H]1C
InChIInChI=1S/C19H24N2O4/c1-12-6-5-8-15(13(12)2)20-18(22)11-24-19(23)10-16-14-7-3-4-9-17(14)25-21-16/h3-4,7,9,12-13,15H,5-6,8,10-11H2,1-2H3,(H,20,22)/t12-,13+,15-/m0/s1
InChIKeyFNIWRPOIJQPWAC-GUTXKFCHSA-N
MW344.41 g/mol
LogP2.85
Rot. Bonds5

About [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 11935461) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID11935461
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)Cc2noc3ccccc23)CCC[C@@H]1C
InChIInChI=1S/C19H24N2O4/c1-12-6-5-8-15(13(12)2)20-18(22)11-24-19(23)10-16-14-7-3-4-9-17(14)25-21-16/h3-4,7,9,12-13,15H,5-6,8,10-11H2,1-2H3,(H,20,22)/t12-,13+,15-/m0/s1
InChIKeyFNIWRPOIJQPWAC-GUTXKFCHSA-N
XLogP2.85
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate with MolForge

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Related Compounds

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 11915073
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 11914891
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 11918953
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251351
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 3559512
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 11907852
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 11901576
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 7783372
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7377024
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 11915778
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 11907724

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (CID 11935461) is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate is C[C@H]1[C@@H](NC(=O)COC(=O)Cc2noc3ccccc23)CCC[C@@H]1C.
What is the InChIKey of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is FNIWRPOIJQPWAC-GUTXKFCHSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-12-6-5-8-15(13(12)2)20-18(22)11-24-19(23)10-16-14-7-3-4-9-17(14)25-21-16/h3-4,7,9,12-13,15H,5-6,8,10-11H2,1-2H3,(H,20,22)/t12-,13+,15-/m0/s1.
What are the key properties of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 344.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 11935461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).