[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate

C15H21ClN2O3 — CID 7407633

IUPAC[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCC(C)[C@@H](OC(=O)c1ccc(Cl)nc1)C(=O)NC(C)(C)C
InChIInChI=1S/C15H21ClN2O3/c1-9(2)12(13(19)18-15(3,4)5)21-14(20)10-6-7-11(16)17-8-10/h6-9,12H,1-5H3,(H,18,19)/t12-/m1/s1
InChIKeyBLNRCLVXBGUIFJ-GFCCVEGCSA-N
MW312.80 g/mol
LogP2.83
Rot. Bonds4

About [(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate

[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate (PubChem CID 7407633) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is [(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate
PubChem CID7407633
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCC(C)[C@@H](OC(=O)c1ccc(Cl)nc1)C(=O)NC(C)(C)C
InChIInChI=1S/C15H21ClN2O3/c1-9(2)12(13(19)18-15(3,4)5)21-14(20)10-6-7-11(16)17-8-10/h6-9,12H,1-5H3,(H,18,19)/t12-/m1/s1
InChIKeyBLNRCLVXBGUIFJ-GFCCVEGCSA-N
XLogP2.83
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate
CID 1431901
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 2628800
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569684
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 24686842
(1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate
CID 55313890
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017632
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017584
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017637
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017356
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017601
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017552
[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate
CID 175522325

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate (CID 7407633) is [(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate is CC(C)[C@@H](OC(=O)c1ccc(Cl)nc1)C(=O)NC(C)(C)C.
What is the InChIKey of [(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate?
The InChIKey is BLNRCLVXBGUIFJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-9(2)12(13(19)18-15(3,4)5)21-14(20)10-6-7-11(16)17-8-10/h6-9,12H,1-5H3,(H,18,19)/t12-/m1/s1.
What are the key properties of [(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate?
[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate has a molecular weight of 312.80 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 7407633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).