[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

C15H19BrN2O3 — CID 2433504

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C15H19BrN2O3/c1-10-4-2-3-5-13(10)18-14(19)9-21-15(20)11-6-12(16)8-17-7-11/h6-8,10,13H,2-5,9H2,1H3,(H,18,19)/t10-,13-/m1/s1
InChIKeyLMKIYCSHVNVRPN-ZWNOBZJWSA-N
MW355.23 g/mol
LogP2.70
Rot. Bonds4

About [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2433504) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2433504
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C15H19BrN2O3/c1-10-4-2-3-5-13(10)18-14(19)9-21-15(20)11-6-12(16)8-17-7-11/h6-8,10,13H,2-5,9H2,1H3,(H,18,19)/t10-,13-/m1/s1
InChIKeyLMKIYCSHVNVRPN-ZWNOBZJWSA-N
XLogP2.70
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate with MolForge

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Related Compounds

[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 7427450
[2-(cyclopropylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2365821
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520243
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2431386
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 4280884
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589662
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2441435
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 2562901
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 6-methoxypyridine-3-carboxylate
CID 47013899
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate
CID 4990930

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2433504) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1cncc(Br)c1.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is LMKIYCSHVNVRPN-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-10-4-2-3-5-13(10)18-14(19)9-21-15(20)11-6-12(16)8-17-7-11/h6-8,10,13H,2-5,9H2,1H3,(H,18,19)/t10-,13-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 355.23 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2433504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).