(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate

C9H10N2O4 — CID 6924446

IUPAC(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
SMILES[NH3+][C@H](CC(=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1
InChIKeySJBFILRQMRECCK-MRVPVSSYSA-N
MW210.19 g/mol
LogP-0.98
Rot. Bonds4

About (3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate

(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate (PubChem CID 6924446) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is (3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate.

Molecular Properties

Compound Name(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
PubChem CID6924446
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
SMILES[NH3+][C@H](CC(=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1
InChIKeySJBFILRQMRECCK-MRVPVSSYSA-N
XLogP-0.98
TPSA110.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-azaniumyl-2-(3-nitrophenyl)acetate
CID 7128416
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019
3-amino-3-(3-nitrophenyl)propanamide
CID 18949390
(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
CID 102374268
(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6925532
(3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7300595
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propan-1-ol
CID 125489284
1,1,1-trifluoro-5-(3-nitrophenyl)hexan-3-one
CID 139350010
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
(3R)-3-[(3-chlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7310726

Frequently Asked Questions

What is the IUPAC name of (3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate?
The IUPAC name of (3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate (CID 6924446) is (3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate.
What is the SMILES notation for (3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate?
The canonical SMILES for (3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate is [NH3+][C@H](CC(=O)[O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate?
The InChIKey is SJBFILRQMRECCK-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H10N2O4/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1.
What are the key properties of (3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate?
(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate has a molecular weight of 210.19 g/mol, XLogP of -0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate is sourced from PubChem (CID 6924446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).