[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate

C18H24BrNO4 — CID 7880299

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C18H24BrNO4/c1-13-5-2-3-8-16(13)20-17(21)12-24-18(22)9-10-23-15-7-4-6-14(19)11-15/h4,6-7,11,13,16H,2-3,5,8-10,12H2,1H3,(H,20,21)/t13-,16+/m0/s1
InChIKeyPNEJJTKPQNRIEE-XJKSGUPXSA-N
MW398.30 g/mol
LogP3.46
Rot. Bonds7

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate (PubChem CID 7880299) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
PubChem CID7880299
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C18H24BrNO4/c1-13-5-2-3-8-16(13)20-17(21)12-24-18(22)9-10-23-15-7-4-6-14(19)11-15/h4,6-7,11,13,16H,2-3,5,8-10,12H2,1H3,(H,20,21)/t13-,16+/m0/s1
InChIKeyPNEJJTKPQNRIEE-XJKSGUPXSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 2600429
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148036
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 42962813
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840542
3-(3-aminophenoxy)-N-(2-methylcyclopentyl)propanamide
CID 55173195
[2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880305
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306420
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7951883
2-(3-aminophenoxy)-N-(2-methylcyclopentyl)acetamide
CID 63277444
2-(3-chlorophenoxy)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2632990
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8527913
4-(3-bromophenoxy)-N-(3-methylpiperidin-4-yl)butanamide
CID 120554975

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate (CID 7880299) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate is C[C@H]1CCCC[C@H]1NC(=O)COC(=O)CCOc1cccc(Br)c1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
The InChIKey is PNEJJTKPQNRIEE-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-13-5-2-3-8-16(13)20-17(21)12-24-18(22)9-10-23-15-7-4-6-14(19)11-15/h4,6-7,11,13,16H,2-3,5,8-10,12H2,1H3,(H,20,21)/t13-,16+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate has a molecular weight of 398.30 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate is sourced from PubChem (CID 7880299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).