tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate

C14H20N4O4 — CID 129032001

IUPACtert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccncc2[N+](=O)[O-])C1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-7-5-10(9-17)16-11-4-6-15-8-12(11)18(20)21/h4,6,8,10H,5,7,9H2,1-3H3,(H,15,16)
InChIKeyXCJUTHPHFXNDHE-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.41
Rot. Bonds3

About tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate (PubChem CID 129032001) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
PubChem CID129032001
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Nametert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccncc2[N+](=O)[O-])C1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-7-5-10(9-17)16-11-4-6-15-8-12(11)18(20)21/h4,6,8,10H,5,7,9H2,1-3H3,(H,15,16)
InChIKeyXCJUTHPHFXNDHE-UHFFFAOYSA-N
XLogP2.41
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.41
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 tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate 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

tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 59465527
ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 23374509
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 68897720
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate
CID 58972288
tert-butyl (3S)-3-[(7-methylsulfinyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate
CID 58972366
tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate
CID 129194777

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate (CID 129032001) is tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccncc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is XCJUTHPHFXNDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-7-5-10(9-17)16-11-4-6-15-8-12(11)18(20)21/h4,6,8,10H,5,7,9H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129032001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).