[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate

C23H33NO5 — CID 11925814

IUPAC[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1ccc(OC[C@@H]2CCCO2)cc1
InChIInChI=1S/C23H33NO5/c1-15-6-4-8-21(16(15)2)24-22(25)17(3)29-23(26)18-9-11-19(12-10-18)28-14-20-7-5-13-27-20/h9-12,15-17,20-21H,4-8,13-14H2,1-3H3,(H,24,25)/t15-,16-,17-,20+,21+/m1/s1
InChIKeyVVABRZZNRLKZMV-QEXBRPHWSA-N
MW403.52 g/mol
LogP3.73
Rot. Bonds7

About [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate

[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate (PubChem CID 11925814) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
PubChem CID11925814
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1ccc(OC[C@@H]2CCCO2)cc1
InChIInChI=1S/C23H33NO5/c1-15-6-4-8-21(16(15)2)24-22(25)17(3)29-23(26)18-9-11-19(12-10-18)28-14-20-7-5-13-27-20/h9-12,15-17,20-21H,4-8,13-14H2,1-3H3,(H,24,25)/t15-,16-,17-,20+,21+/m1/s1
InChIKeyVVABRZZNRLKZMV-QEXBRPHWSA-N
XLogP3.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7445574
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 11904804
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8562904
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate
CID 18091504
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445362
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 11926184
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 11938444
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8561650
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 11920818
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8562745
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 11914639

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The IUPAC name of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate (CID 11925814) is [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate.
What is the SMILES notation for [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The canonical SMILES for [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1ccc(OC[C@@H]2CCCO2)cc1.
What is the InChIKey of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The InChIKey is VVABRZZNRLKZMV-QEXBRPHWSA-N. The full InChI is InChI=1S/C23H33NO5/c1-15-6-4-8-21(16(15)2)24-22(25)17(3)29-23(26)18-9-11-19(12-10-18)28-14-20-7-5-13-27-20/h9-12,15-17,20-21H,4-8,13-14H2,1-3H3,(H,24,25)/t15-,16-,17-,20+,21+/m1/s1.
What are the key properties of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate has a molecular weight of 403.52 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate is sourced from PubChem (CID 11925814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).