tert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine

C20H27ClN6O4 — CID 160904201

IUPACtert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc(N)cn2)C1.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C15H24N4O2.C5H3ClN2O2/c1-15(2,3)21-14(20)18-8-11-6-7-19(10-11)13-5-4-12(16)9-17-13;6-5-2-1-4(3-7-5)8(9)10/h4-5,9,11H,6-8,10,16H2,1-3H3,(H,18,20);1-3H
InChIKeySPXGXDNVUJADEZ-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine

tert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine (PubChem CID 160904201) has the molecular formula C20H27ClN6O4 and a molecular weight of 450.93 g/mol. Its IUPAC name is tert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine.

Molecular Properties

Compound Nametert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine
PubChem CID160904201
Molecular FormulaC20H27ClN6O4
Molecular Weight450.93 g/mol
Exact Mass450.18
IUPAC Nametert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc(N)cn2)C1.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C15H24N4O2.C5H3ClN2O2/c1-15(2,3)21-14(20)18-8-11-6-7-19(10-11)13-5-4-12(16)9-17-13;6-5-2-1-4(3-7-5)8(9)10/h4-5,9,11H,6-8,10,16H2,1-3H3,(H,18,20);1-3H
InChIKeySPXGXDNVUJADEZ-UHFFFAOYSA-N
XLogP3.66
TPSA136.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine 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 N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174632
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 162384000
tert-butyl N-[[(2S)-1-(5-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174193
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
1-(5-amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol
CID 159457958
[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanol
CID 62371884
tert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 167464944
tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97176211
tert-butyl N-[[(3S)-1-(4-amino-1-methylpyrazol-5-yl)pyrrolidin-3-yl]methyl]carbamate
CID 58464892
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
2-chloro-5-nitropyridine;6-chloropyridin-3-amine
CID 87669080

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine?
The IUPAC name of tert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine (CID 160904201) is tert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine.
What is the SMILES notation for tert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine?
The canonical SMILES for tert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine is CC(C)(C)OC(=O)NCC1CCN(c2ccc(N)cn2)C1.O=[N+]([O-])c1ccc(Cl)nc1.
What is the InChIKey of tert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine?
The InChIKey is SPXGXDNVUJADEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.C5H3ClN2O2/c1-15(2,3)21-14(20)18-8-11-6-7-19(10-11)13-5-4-12(16)9-17-13;6-5-2-1-4(3-7-5)8(9)10/h4-5,9,11H,6-8,10,16H2,1-3H3,(H,18,20);1-3H.
What are the key properties of tert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine?
tert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine has a molecular weight of 450.93 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine is sourced from PubChem (CID 160904201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).