[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate

C14H17N3O5 — CID 25328012

IUPAC[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate
SMILESC[C@H](OC(=O)c1cc([N+](=O)[O-])ccc1N)C(=O)N1CCCC1
InChIInChI=1S/C14H17N3O5/c1-9(13(18)16-6-2-3-7-16)22-14(19)11-8-10(17(20)21)4-5-12(11)15/h4-5,8-9H,2-3,6-7,15H2,1H3/t9-/m0/s1
InChIKeyGOOAJANBLLEIFA-VIFPVBQESA-N
MW307.31 g/mol
LogP1.34
Rot. Bonds4

About [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate (PubChem CID 25328012) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate
PubChem CID25328012
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate
SMILESC[C@H](OC(=O)c1cc([N+](=O)[O-])ccc1N)C(=O)N1CCCC1
InChIInChI=1S/C14H17N3O5/c1-9(13(18)16-6-2-3-7-16)22-14(19)11-8-10(17(20)21)4-5-12(11)15/h4-5,8-9H,2-3,6-7,15H2,1H3/t9-/m0/s1
InChIKeyGOOAJANBLLEIFA-VIFPVBQESA-N
XLogP1.34
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 25356620
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate
CID 46790477
(1-oxo-1-piperidin-1-ylpropan-2-yl) 2-aminobenzoate
CID 61322981
1-methoxyethyl 2-amino-5-nitrobenzoate
CID 70628050
pentan-3-yl 2-amino-5-nitrobenzoate
CID 91727772
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate
CID 18080334
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 51925116
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 46794972
[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 40954545
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 7990173
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759653
(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 26564246

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate?
The IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate (CID 25328012) is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate is C[C@H](OC(=O)c1cc([N+](=O)[O-])ccc1N)C(=O)N1CCCC1.
What is the InChIKey of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate?
The InChIKey is GOOAJANBLLEIFA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17N3O5/c1-9(13(18)16-6-2-3-7-16)22-14(19)11-8-10(17(20)21)4-5-12(11)15/h4-5,8-9H,2-3,6-7,15H2,1H3/t9-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate?
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate has a molecular weight of 307.31 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 25328012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).