tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate

C19H25N5O4 — CID 97172273

IUPACtert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CNc2cnc3cc([N+](=O)[O-])ccc3n2)C1
InChIInChI=1S/C19H25N5O4/c1-19(2,3)28-18(25)23-8-4-5-13(12-23)10-21-17-11-20-16-9-14(24(26)27)6-7-15(16)22-17/h6-7,9,11,13H,4-5,8,10,12H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyBQNPYRWZGQTZBJ-ZDUSSCGKSA-N
MW387.44 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 97172273) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID97172273
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Nametert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CNc2cnc3cc([N+](=O)[O-])ccc3n2)C1
InChIInChI=1S/C19H25N5O4/c1-19(2,3)28-18(25)23-8-4-5-13(12-23)10-21-17-11-20-16-9-14(24(26)27)6-7-15(16)22-17/h6-7,9,11,13H,4-5,8,10,12H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyBQNPYRWZGQTZBJ-ZDUSSCGKSA-N
XLogP3.60
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-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-[[(6-nitroquinoxalin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171211
tert-butyl (3R)-3-[(quinoxalin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95929019
tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631132
tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate
CID 71630969
tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171204
tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate
CID 71629961
tert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301731
tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71303162
tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629800
tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170973
tert-butyl 3-[(5-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71302760
tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 86318245

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate (CID 97172273) is tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](CNc2cnc3cc([N+](=O)[O-])ccc3n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is BQNPYRWZGQTZBJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-19(2,3)28-18(25)23-8-4-5-13(12-23)10-21-17-11-20-16-9-14(24(26)27)6-7-15(16)22-17/h6-7,9,11,13H,4-5,8,10,12H2,1-3H3,(H,21,22)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97172273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).