tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate

C18H23ClN4O2 — CID 71630538

IUPACtert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2nc3ccccc3nc2Cl)C1
InChIInChI=1S/C18H23ClN4O2/c1-18(2,3)25-17(24)23-10-6-7-12(11-23)20-16-15(19)21-13-8-4-5-9-14(13)22-16/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyPVPPGFGNTNGHGO-LBPRGKRZSA-N
MW362.86 g/mol
LogP4.09
Rot. Bonds2

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

tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate (PubChem CID 71630538) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate
PubChem CID71630538
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Nametert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2nc3ccccc3nc2Cl)C1
InChIInChI=1S/C18H23ClN4O2/c1-18(2,3)25-17(24)23-10-6-7-12(11-23)20-16-15(19)21-13-8-4-5-9-14(13)22-16/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyPVPPGFGNTNGHGO-LBPRGKRZSA-N
XLogP4.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
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CID 140933931
tert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate
CID 122430848
tert-butyl 3-[3-[3-(cyclopropylamino)quinoxalin-2-yl]oxypropyl]piperidine-1-carboxylate
CID 71631018
tert-butyl 3-[(6-chloro-5-methoxypyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 42609078
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 169259251
tert-butyl (3S)-3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171751
tert-butyl (3R)-3-[(3-aminoquinolin-4-yl)amino]piperidine-1-carboxylate
CID 71212336
tert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97177754
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
CID 103648698

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate (CID 71630538) is tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2nc3ccccc3nc2Cl)C1.
What is the InChIKey of tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate?
The InChIKey is PVPPGFGNTNGHGO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-18(2,3)25-17(24)23-10-6-7-12(11-23)20-16-15(19)21-13-8-4-5-9-14(13)22-16/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate has a molecular weight of 362.86 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 71630538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).