[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate

C14H12Cl2N2O4 — CID 8021648

IUPAC[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
SMILESC[C@@H](OC(=O)c1cnc(Cl)c(Cl)c1)C(=O)NCc1ccco1
InChIInChI=1S/C14H12Cl2N2O4/c1-8(13(19)18-7-10-3-2-4-21-10)22-14(20)9-5-11(15)12(16)17-6-9/h2-6,8H,7H2,1H3,(H,18,19)/t8-/m1/s1
InChIKeyZWZIFGMRYHBLTH-MRVPVSSYSA-N
MW343.17 g/mol
LogP2.84
Rot. Bonds5

About [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate

[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 8021648) has the molecular formula C14H12Cl2N2O4 and a molecular weight of 343.17 g/mol. Its IUPAC name is [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
PubChem CID8021648
Molecular FormulaC14H12Cl2N2O4
Molecular Weight343.17 g/mol
Exact Mass342.02
IUPAC Name[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
SMILESC[C@@H](OC(=O)c1cnc(Cl)c(Cl)c1)C(=O)NCc1ccco1
InChIInChI=1S/C14H12Cl2N2O4/c1-8(13(19)18-7-10-3-2-4-21-10)22-14(20)9-5-11(15)12(16)17-6-9/h2-6,8H,7H2,1H3,(H,18,19)/t8-/m1/s1
InChIKeyZWZIFGMRYHBLTH-MRVPVSSYSA-N
XLogP2.84
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.84
H-Bond Donors ≤ 51
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-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724166
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 30699194
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253753
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651727
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 31672186
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7478024
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820560
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7760510
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507677
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18195612
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2161767
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488800

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate (CID 8021648) is [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate is C[C@@H](OC(=O)c1cnc(Cl)c(Cl)c1)C(=O)NCc1ccco1.
What is the InChIKey of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is ZWZIFGMRYHBLTH-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O4/c1-8(13(19)18-7-10-3-2-4-21-10)22-14(20)9-5-11(15)12(16)17-6-9/h2-6,8H,7H2,1H3,(H,18,19)/t8-/m1/s1.
What are the key properties of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate?
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 343.17 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 8021648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).