N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine

C15H19N5O3 — CID 95901084

IUPACN-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
SMILESCc1nc(CN2CC[C@@H](Nc3ccc([N+](=O)[O-])cn3)C2)oc1C
InChIInChI=1S/C15H19N5O3/c1-10-11(2)23-15(17-10)9-19-6-5-12(8-19)18-14-4-3-13(7-16-14)20(21)22/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,18)/t12-/m1/s1
InChIKeyZRXRZGXOQPKQFR-GFCCVEGCSA-N
MW317.35 g/mol
LogP2.28
Rot. Bonds5

About N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine

N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine (PubChem CID 95901084) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
PubChem CID95901084
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC NameN-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
SMILESCc1nc(CN2CC[C@@H](Nc3ccc([N+](=O)[O-])cn3)C2)oc1C
InChIInChI=1S/C15H19N5O3/c1-10-11(2)23-15(17-10)9-19-6-5-12(8-19)18-14-4-3-13(7-16-14)20(21)22/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,18)/t12-/m1/s1
InChIKeyZRXRZGXOQPKQFR-GFCCVEGCSA-N
XLogP2.28
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine?
The IUPAC name of N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine (CID 95901084) is N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine is Cc1nc(CN2CC[C@@H](Nc3ccc([N+](=O)[O-])cn3)C2)oc1C.
What is the InChIKey of N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine?
The InChIKey is ZRXRZGXOQPKQFR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-10-11(2)23-15(17-10)9-19-6-5-12(8-19)18-14-4-3-13(7-16-14)20(21)22/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,18)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine?
N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine has a molecular weight of 317.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine is sourced from PubChem (CID 95901084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).