tert-butyl-[(3-methoxy-5-nitro-2-pyridinyl)methyl]carbamic acid

C12H17N3O5 — CID 118685219

IUPACtert-butyl-[(3-methoxy-5-nitro-2-pyridinyl)methyl]carbamic acid
SMILESCOc1cc([N+](=O)[O-])cnc1CN(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H17N3O5/c1-12(2,3)14(11(16)17)7-9-10(20-4)5-8(6-13-9)15(18)19/h5-6H,7H2,1-4H3,(H,16,17)
InChIKeyRQWIJQJRRWVSRO-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.28
Rot. Bonds4

About tert-butyl-[(3-methoxy-5-nitro-2-pyridinyl)methyl]carbamic acid

tert-butyl-[(3-methoxy-5-nitro-2-pyridinyl)methyl]carbamic acid (PubChem CID 118685219) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is tert-butyl-[(3-methoxy-5-nitro-2-pyridinyl)methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3-methoxy-5-nitro-2-pyridinyl)methyl]carbamic acid
PubChem CID118685219
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Nametert-butyl-[(3-methoxy-5-nitro-2-pyridinyl)methyl]carbamic acid
SMILESCOc1cc([N+](=O)[O-])cnc1CN(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H17N3O5/c1-12(2,3)14(11(16)17)7-9-10(20-4)5-8(6-13-9)15(18)19/h5-6H,7H2,1-4H3,(H,16,17)
InChIKeyRQWIJQJRRWVSRO-UHFFFAOYSA-N
XLogP2.28
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(2R)-N-benzyl-N-tert-butyl-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947301
tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid
CID 66927025
3-methoxy-N-methyl-5-nitropyridin-2-amine
CID 90022055
4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid
CID 58231059
methyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate
CID 118878120
4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65248150
ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate
CID 140568387
tert-butyl-(3,5-dinitrophenyl)carbamic acid
CID 118482624
3-methoxy-2-(4-methylpentoxy)-5-nitropyridine
CID 58153349
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline
CID 60982910

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3-methoxy-5-nitro-2-pyridinyl)methyl]carbamic acid?
The IUPAC name of tert-butyl-[(3-methoxy-5-nitro-2-pyridinyl)methyl]carbamic acid (CID 118685219) is tert-butyl-[(3-methoxy-5-nitro-2-pyridinyl)methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3-methoxy-5-nitro-2-pyridinyl)methyl]carbamic acid?
The canonical SMILES for tert-butyl-[(3-methoxy-5-nitro-2-pyridinyl)methyl]carbamic acid is COc1cc([N+](=O)[O-])cnc1CN(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3-methoxy-5-nitro-2-pyridinyl)methyl]carbamic acid?
The InChIKey is RQWIJQJRRWVSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-12(2,3)14(11(16)17)7-9-10(20-4)5-8(6-13-9)15(18)19/h5-6H,7H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl-[(3-methoxy-5-nitro-2-pyridinyl)methyl]carbamic acid?
tert-butyl-[(3-methoxy-5-nitro-2-pyridinyl)methyl]carbamic acid has a molecular weight of 283.28 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3-methoxy-5-nitro-2-pyridinyl)methyl]carbamic acid is sourced from PubChem (CID 118685219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).