[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate

C13H12ClN3O3 — CID 8548513

IUPAC[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc[nH]1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H12ClN3O3/c1-8(20-13(19)10-3-2-6-15-10)12(18)17-11-5-4-9(14)7-16-11/h2-8,15H,1H3,(H,16,17,18)/t8-/m0/s1
InChIKeyZCIPOJWXNGJAMM-QMMMGPOBSA-N
MW293.71 g/mol
LogP2.25
Rot. Bonds4

About [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate

[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate (PubChem CID 8548513) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
PubChem CID8548513
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc[nH]1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H12ClN3O3/c1-8(20-13(19)10-3-2-6-15-10)12(18)17-11-5-4-9(14)7-16-11/h2-8,15H,1H3,(H,16,17,18)/t8-/m0/s1
InChIKeyZCIPOJWXNGJAMM-QMMMGPOBSA-N
XLogP2.25
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] benzoate
CID 2517073
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-indole-2-carboxylate
CID 42886016
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 167909303
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477460
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572218
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8545630
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664111
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 18199684
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840552
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7790141
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3000043
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 7821819

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate (CID 8548513) is [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate is C[C@H](OC(=O)c1ccc[nH]1)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is ZCIPOJWXNGJAMM-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-8(20-13(19)10-3-2-6-15-10)12(18)17-11-5-4-9(14)7-16-11/h2-8,15H,1H3,(H,16,17,18)/t8-/m0/s1.
What are the key properties of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 293.71 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8548513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).