[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate

C16H16ClN3O4 — CID 9009588

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate
SMILESCC(C)[C@@H](OC(=O)c1cc(Cl)nc2ccccc12)C(=O)NC(N)=O
InChIInChI=1S/C16H16ClN3O4/c1-8(2)13(14(21)20-16(18)23)24-15(22)10-7-12(17)19-11-6-4-3-5-9(10)11/h3-8,13H,1-2H3,(H3,18,20,21,23)/t13-/m1/s1
InChIKeyCBCROUBYBXOPTJ-CYBMUJFWSA-N
MW349.77 g/mol
LogP2.26
Rot. Bonds4

About [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate (PubChem CID 9009588) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate
PubChem CID9009588
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate
SMILESCC(C)[C@@H](OC(=O)c1cc(Cl)nc2ccccc12)C(=O)NC(N)=O
InChIInChI=1S/C16H16ClN3O4/c1-8(2)13(14(21)20-16(18)23)24-15(22)10-7-12(17)19-11-6-4-3-5-9(10)11/h3-8,13H,1-2H3,(H3,18,20,21,23)/t13-/m1/s1
InChIKeyCBCROUBYBXOPTJ-CYBMUJFWSA-N
XLogP2.26
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825285
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
CID 7866412
[(2R)-1-anilino-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009541
methyl 2-chloroquinoline-4-carboxylate
CID 5202936
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2551522
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 16522008
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009492
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739128
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate
CID 7873069
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1H-indole-3-carboxylate
CID 8606926
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009567
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate
CID 18080378

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate (CID 9009588) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate is CC(C)[C@@H](OC(=O)c1cc(Cl)nc2ccccc12)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate?
The InChIKey is CBCROUBYBXOPTJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-8(2)13(14(21)20-16(18)23)24-15(22)10-7-12(17)19-11-6-4-3-5-9(10)11/h3-8,13H,1-2H3,(H3,18,20,21,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate has a molecular weight of 349.77 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 9009588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).