[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate

C16H19BrFNO3 — CID 8837422

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C16H19BrFNO3/c1-10-4-2-3-5-14(10)19-15(20)9-22-16(21)12-7-6-11(18)8-13(12)17/h6-8,10,14H,2-5,9H2,1H3,(H,19,20)/t10-,14+/m1/s1
InChIKeyATGDTMPQUWJZSC-YGRLFVJLSA-N
MW372.23 g/mol
LogP3.44
Rot. Bonds4

About [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate (PubChem CID 8837422) has the molecular formula C16H19BrFNO3 and a molecular weight of 372.23 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
PubChem CID8837422
Molecular FormulaC16H19BrFNO3
Molecular Weight372.23 g/mol
Exact Mass371.05
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C16H19BrFNO3/c1-10-4-2-3-5-14(10)19-15(20)9-22-16(21)12-7-6-11(18)8-13(12)17/h6-8,10,14H,2-5,9H2,1H3,(H,19,20)/t10-,14+/m1/s1
InChIKeyATGDTMPQUWJZSC-YGRLFVJLSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-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,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987406
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7951623
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803515
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2565802
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508265
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837373
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613028
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7394922
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648517
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 2602823

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate (CID 8837422) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate is C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(F)cc1Br.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The InChIKey is ATGDTMPQUWJZSC-YGRLFVJLSA-N. The full InChI is InChI=1S/C16H19BrFNO3/c1-10-4-2-3-5-14(10)19-15(20)9-22-16(21)12-7-6-11(18)8-13(12)17/h6-8,10,14H,2-5,9H2,1H3,(H,19,20)/t10-,14+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate has a molecular weight of 372.23 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8837422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).