[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate

C17H23BrN2O3 — CID 124726450

IUPAC[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)c1cncc(Br)c1
InChIInChI=1S/C17H23BrN2O3/c1-10-5-4-6-15(11(10)2)20-16(21)12(3)23-17(22)13-7-14(18)9-19-8-13/h7-12,15H,4-6H2,1-3H3,(H,20,21)/t10-,11+,12-,15+/m0/s1
InChIKeyBVBVLAPNKVMVAN-OZTPJHRESA-N
MW383.29 g/mol
LogP3.33
Rot. Bonds4

About [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate

[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate (PubChem CID 124726450) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
PubChem CID124726450
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)c1cncc(Br)c1
InChIInChI=1S/C17H23BrN2O3/c1-10-5-4-6-15(11(10)2)20-16(21)12(3)23-17(22)13-7-14(18)9-19-8-13/h7-12,15H,4-6H2,1-3H3,(H,20,21)/t10-,11+,12-,15+/m0/s1
InChIKeyBVBVLAPNKVMVAN-OZTPJHRESA-N
XLogP3.33
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 11941098
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 7427450
5-bromo-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]pyridine-3-carboxamide
CID 11899719
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 11920273
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 11920818
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 11940098
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 11920833
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 11916939
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 11908579
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate
CID 11928588

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate (CID 124726450) is [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)c1cncc(Br)c1.
What is the InChIKey of [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
The InChIKey is BVBVLAPNKVMVAN-OZTPJHRESA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-10-5-4-6-15(11(10)2)20-16(21)12(3)23-17(22)13-7-14(18)9-19-8-13/h7-12,15H,4-6H2,1-3H3,(H,20,21)/t10-,11+,12-,15+/m0/s1.
What are the key properties of [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate has a molecular weight of 383.29 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 124726450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).