2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid

C13H17N3O4 — CID 170879305

IUPAC2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid
SMILESNC(Cc1cc([N+](=O)[O-])ccc1N1CCCC1)C(=O)O
InChIInChI=1S/C13H17N3O4/c14-11(13(17)18)8-9-7-10(16(19)20)3-4-12(9)15-5-1-2-6-15/h3-4,7,11H,1-2,5-6,8,14H2,(H,17,18)
InChIKeyVAPOWXJTCJZAAQ-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.15
Rot. Bonds5

About 2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid

2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid (PubChem CID 170879305) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid
PubChem CID170879305
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid
SMILESNC(Cc1cc([N+](=O)[O-])ccc1N1CCCC1)C(=O)O
InChIInChI=1S/C13H17N3O4/c14-11(13(17)18)8-9-7-10(16(19)20)3-4-12(9)15-5-1-2-6-15/h3-4,7,11H,1-2,5-6,8,14H2,(H,17,18)
InChIKeyVAPOWXJTCJZAAQ-UHFFFAOYSA-N
XLogP1.15
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
2-amino-3-(5-chloro-2-piperidin-1-ylphenyl)propanoic acid
CID 117454603
carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid
CID 18622020
(2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid
CID 54574280
2-amino-3-[2-(azetidin-1-yl)-5-(2-fluoroethoxy)phenyl]propanoic acid
CID 90345466
N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 102603226
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 24518454
2-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoic acid
CID 117361826
(2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid
CID 66513246
N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 78800109

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid (CID 170879305) is 2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid is NC(Cc1cc([N+](=O)[O-])ccc1N1CCCC1)C(=O)O.
What is the InChIKey of 2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid?
The InChIKey is VAPOWXJTCJZAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-11(13(17)18)8-9-7-10(16(19)20)3-4-12(9)15-5-1-2-6-15/h3-4,7,11H,1-2,5-6,8,14H2,(H,17,18).
What are the key properties of 2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid?
2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid has a molecular weight of 279.30 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid is sourced from PubChem (CID 170879305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).