5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine

C15H22N4O3 — CID 96519854

IUPAC5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(N[C@H]2CCN(C[C@@H]3CCCCO3)C2)nc1
InChIInChI=1S/C15H22N4O3/c20-19(21)13-4-5-15(16-9-13)17-12-6-7-18(10-12)11-14-3-1-2-8-22-14/h4-5,9,12,14H,1-3,6-8,10-11H2,(H,16,17)/t12-,14-/m0/s1
InChIKeyZBWKJWYVYWUYMR-JSGCOSHPSA-N
MW306.37 g/mol
LogP2.05
Rot. Bonds5

About 5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine

5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine (PubChem CID 96519854) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine
PubChem CID96519854
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(N[C@H]2CCN(C[C@@H]3CCCCO3)C2)nc1
InChIInChI=1S/C15H22N4O3/c20-19(21)13-4-5-15(16-9-13)17-12-6-7-18(10-12)11-14-3-1-2-8-22-14/h4-5,9,12,14H,1-3,6-8,10-11H2,(H,16,17)/t12-,14-/m0/s1
InChIKeyZBWKJWYVYWUYMR-JSGCOSHPSA-N
XLogP2.05
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
5-nitro-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]pyridin-2-amine
CID 133305273
5-nitro-N-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]pyridin-2-amine
CID 71986749
(1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 95901077
5-nitro-N-(1-propylpiperidin-4-yl)pyridin-2-amine
CID 60667091
N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901084
N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901073
5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile
CID 97076768
1-(3-fluorophenyl)-2-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 71986752
(1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 99847604
N-methyl-2-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 32884003
2-morpholin-4-yl-N-[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine
CID 172901310

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine?
The IUPAC name of 5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine (CID 96519854) is 5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine?
The canonical SMILES for 5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine is O=[N+]([O-])c1ccc(N[C@H]2CCN(C[C@@H]3CCCCO3)C2)nc1.
What is the InChIKey of 5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine?
The InChIKey is ZBWKJWYVYWUYMR-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H22N4O3/c20-19(21)13-4-5-15(16-9-13)17-12-6-7-18(10-12)11-14-3-1-2-8-22-14/h4-5,9,12,14H,1-3,6-8,10-11H2,(H,16,17)/t12-,14-/m0/s1.
What are the key properties of 5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine?
5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine has a molecular weight of 306.37 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 96519854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).