[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate

C15H15ClN2O4 — CID 30699194

IUPAC[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c(N)c1)C(=O)NCc1ccco1
InChIInChI=1S/C15H15ClN2O4/c1-9(14(19)18-8-11-3-2-6-21-11)22-15(20)10-4-5-12(16)13(17)7-10/h2-7,9H,8,17H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyGDUFFEMFXVZQJF-VIFPVBQESA-N
MW322.75 g/mol
LogP2.38
Rot. Bonds5

About [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate

[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate (PubChem CID 30699194) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
PubChem CID30699194
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Name[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c(N)c1)C(=O)NCc1ccco1
InChIInChI=1S/C15H15ClN2O4/c1-9(14(19)18-8-11-3-2-6-21-11)22-15(20)10-4-5-12(16)13(17)7-10/h2-7,9H,8,17H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyGDUFFEMFXVZQJF-VIFPVBQESA-N
XLogP2.38
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724166
[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 30594185
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 8021648
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7478024
[(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
[(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] 4-(methoxymethyl)benzoate
CID 7488800
[(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] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253753
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2161767
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820560

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The IUPAC name of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate (CID 30699194) is [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate is C[C@H](OC(=O)c1ccc(Cl)c(N)c1)C(=O)NCc1ccco1.
What is the InChIKey of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
The InChIKey is GDUFFEMFXVZQJF-VIFPVBQESA-N. The full InChI is InChI=1S/C15H15ClN2O4/c1-9(14(19)18-8-11-3-2-6-21-11)22-15(20)10-4-5-12(16)13(17)7-10/h2-7,9H,8,17H2,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate?
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate has a molecular weight of 322.75 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 30699194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).