[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate

C17H20BrFN2O4 — CID 8987406

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C17H20BrFN2O4/c1-10-4-2-3-5-14(10)20-17(24)21-15(22)9-25-16(23)12-8-11(19)6-7-13(12)18/h6-8,10,14H,2-5,9H2,1H3,(H2,20,21,22,24)/t10-,14-/m1/s1
InChIKeyCMURLKROVSFZKX-QMTHXVAHSA-N
MW415.26 g/mol
LogP3.15
Rot. Bonds4

About [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate

[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate (PubChem CID 8987406) has the molecular formula C17H20BrFN2O4 and a molecular weight of 415.26 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
PubChem CID8987406
Molecular FormulaC17H20BrFN2O4
Molecular Weight415.26 g/mol
Exact Mass414.06
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C17H20BrFN2O4/c1-10-4-2-3-5-14(10)20-17(24)21-15(22)9-25-16(23)12-8-11(19)6-7-13(12)18/h6-8,10,14H,2-5,9H2,1H3,(H2,20,21,22,24)/t10-,14-/m1/s1
InChIKeyCMURLKROVSFZKX-QMTHXVAHSA-N
XLogP3.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate with MolForge

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837558
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7951623
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837422
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753225
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753221
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7798258
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013276
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 11929185
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8611579
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838244
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604275
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386968

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate (CID 8987406) is [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate is C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1cc(F)ccc1Br.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The InChIKey is CMURLKROVSFZKX-QMTHXVAHSA-N. The full InChI is InChI=1S/C17H20BrFN2O4/c1-10-4-2-3-5-14(10)20-17(24)21-15(22)9-25-16(23)12-8-11(19)6-7-13(12)18/h6-8,10,14H,2-5,9H2,1H3,(H2,20,21,22,24)/t10-,14-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate has a molecular weight of 415.26 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 8987406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).