[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate

C21H30N2O5 — CID 8986513

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C21H30N2O5/c1-14(2)27-12-16-8-10-17(11-9-16)20(25)28-13-19(24)23-21(26)22-18-7-5-4-6-15(18)3/h8-11,14-15,18H,4-7,12-13H2,1-3H3,(H2,22,23,24,26)/t15-,18+/m0/s1
InChIKeyNZADNXCMGJPMON-MAUKXSAKSA-N
MW390.48 g/mol
LogP3.17
Rot. Bonds7

About [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate

[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate (PubChem CID 8986513) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
PubChem CID8986513
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C21H30N2O5/c1-14(2)27-12-16-8-10-17(11-9-16)20(25)28-13-19(24)23-21(26)22-18-7-5-4-6-15(18)3/h8-11,14-15,18H,4-7,12-13H2,1-3H3,(H2,22,23,24,26)/t15-,18+/m0/s1
InChIKeyNZADNXCMGJPMON-MAUKXSAKSA-N
XLogP3.17
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate with MolForge

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Related Compounds

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985367
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508062
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8986027
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2603433
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980769
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 46508164
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985884
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 41249140
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386968
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 55309165
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7798258
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133536

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate (CID 8986513) is [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate is CC(C)OCc1ccc(C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)cc1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is NZADNXCMGJPMON-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-14(2)27-12-16-8-10-17(11-9-16)20(25)28-13-19(24)23-21(26)22-18-7-5-4-6-15(18)3/h8-11,14-15,18H,4-7,12-13H2,1-3H3,(H2,22,23,24,26)/t15-,18+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 390.48 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 8986513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).