tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate

C14H17N5O4 — CID 58970688

IUPACtert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCNc1c([N+](=O)[O-])cnc2cccnc12
InChIInChI=1S/C14H17N5O4/c1-14(2,3)23-13(20)18-8-17-12-10(19(21)22)7-16-9-5-4-6-15-11(9)12/h4-7H,8H2,1-3H3,(H,16,17)(H,18,20)
InChIKeyAUSWNSXUYIVCQA-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.43
Rot. Bonds4

About tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate

tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate (PubChem CID 58970688) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate
PubChem CID58970688
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Nametert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCNc1c([N+](=O)[O-])cnc2cccnc12
InChIInChI=1S/C14H17N5O4/c1-14(2,3)23-13(20)18-8-17-12-10(19(21)22)7-16-9-5-4-6-15-11(9)12/h4-7H,8H2,1-3H3,(H,16,17)(H,18,20)
InChIKeyAUSWNSXUYIVCQA-UHFFFAOYSA-N
XLogP2.43
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate
CID 68933218
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CID 90805824
tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate
CID 154079962
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate
CID 149091574
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
tert-butyl 2-(5-nitroquinolin-3-yl)acetate
CID 164563331
tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate
CID 171504697
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate;N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 159512909
tert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate
CID 164524836
tert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane
CID 91318728
tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 97174530

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate (CID 58970688) is tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate is CC(C)(C)OC(=O)NCNc1c([N+](=O)[O-])cnc2cccnc12.
What is the InChIKey of tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate?
The InChIKey is AUSWNSXUYIVCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-14(2,3)23-13(20)18-8-17-12-10(19(21)22)7-16-9-5-4-6-15-11(9)12/h4-7H,8H2,1-3H3,(H,16,17)(H,18,20).
What are the key properties of tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate?
tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate has a molecular weight of 319.32 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate is sourced from PubChem (CID 58970688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).