tert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine

C22H30ClN5O5 — CID 160549892

IUPACtert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine
SMILESCc1nc(Cl)ccc1[N+](=O)[O-].Cc1nc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)ccc1N
InChIInChI=1S/C16H25N3O3.C6H5ClN2O2/c1-11-13(17)7-8-14(18-11)21-10-12-6-5-9-19(12)15(20)22-16(2,3)4;1-4-5(9(10)11)2-3-6(7)8-4/h7-8,12H,5-6,9-10,17H2,1-4H3;2-3H,1H3/t12-;/m0./s1
InChIKeyQXXPDPGVDFFHEX-YDALLXLXSA-N
MW479.97 g/mol
LogP4.70
Rot. Bonds4

About tert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine

tert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine (PubChem CID 160549892) has the molecular formula C22H30ClN5O5 and a molecular weight of 479.97 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine
PubChem CID160549892
Molecular FormulaC22H30ClN5O5
Molecular Weight479.97 g/mol
Exact Mass479.19
IUPAC Nametert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine
SMILESCc1nc(Cl)ccc1[N+](=O)[O-].Cc1nc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)ccc1N
InChIInChI=1S/C16H25N3O3.C6H5ClN2O2/c1-11-13(17)7-8-14(18-11)21-10-12-6-5-9-19(12)15(20)22-16(2,3)4;1-4-5(9(10)11)2-3-6(7)8-4/h7-8,12H,5-6,9-10,17H2,1-4H3;2-3H,1H3/t12-;/m0./s1
InChIKeyQXXPDPGVDFFHEX-YDALLXLXSA-N
XLogP4.70
TPSA133.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.70
H-Bond Donors ≤ 51
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'}

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Related Compounds

tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172835
tert-butyl (2S)-2-[(5-amino-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66883332
(2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 123722121
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173566
tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)oxymethyl]piperidine-1-carboxylate
CID 95731974
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756
tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97173580
tert-butyl (2S)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97168393
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-nitrophenoxy)methyl]pyrrolidine-1-carboxylate
CID 162029608
tert-butyl (2R)-2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 140929453
tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97173308
tert-butyl (2R)-2-[(4-chloropyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173569

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine?
The IUPAC name of tert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine (CID 160549892) is tert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine.
What is the SMILES notation for tert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine?
The canonical SMILES for tert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine is Cc1nc(Cl)ccc1[N+](=O)[O-].Cc1nc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)ccc1N.
What is the InChIKey of tert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine?
The InChIKey is QXXPDPGVDFFHEX-YDALLXLXSA-N. The full InChI is InChI=1S/C16H25N3O3.C6H5ClN2O2/c1-11-13(17)7-8-14(18-11)21-10-12-6-5-9-19(12)15(20)22-16(2,3)4;1-4-5(9(10)11)2-3-6(7)8-4/h7-8,12H,5-6,9-10,17H2,1-4H3;2-3H,1H3/t12-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine?
tert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine has a molecular weight of 479.97 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine is sourced from PubChem (CID 160549892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).