tert-butyl (3R)-3-[(3-oxo-2H-isoquinolin-1-yl)amino]piperidine-1-carboxylate

C19H25N3O3 — CID 141416053

IUPACtert-butyl (3R)-3-[(3-oxo-2H-isoquinolin-1-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2[nH]c(=O)cc3ccccc23)C1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)22-10-6-8-14(12-22)20-17-15-9-5-4-7-13(15)11-16(23)21-17/h4-5,7,9,11,14H,6,8,10,12H2,1-3H3,(H2,20,21,23)/t14-/m1/s1
InChIKeyZMHCJKJRVDFWHG-CQSZACIVSA-N
MW343.43 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl (3R)-3-[(3-oxo-2H-isoquinolin-1-yl)amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(3-oxo-2H-isoquinolin-1-yl)amino]piperidine-1-carboxylate (PubChem CID 141416053) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3-oxo-2H-isoquinolin-1-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3-oxo-2H-isoquinolin-1-yl)amino]piperidine-1-carboxylate
PubChem CID141416053
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nametert-butyl (3R)-3-[(3-oxo-2H-isoquinolin-1-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2[nH]c(=O)cc3ccccc23)C1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)22-10-6-8-14(12-22)20-17-15-9-5-4-7-13(15)11-16(23)21-17/h4-5,7,9,11,14H,6,8,10,12H2,1-3H3,(H2,20,21,23)/t14-/m1/s1
InChIKeyZMHCJKJRVDFWHG-CQSZACIVSA-N
XLogP3.34
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl (3R)-3-[(3-aminoquinolin-4-yl)amino]piperidine-1-carboxylate
CID 71212336
tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate
CID 71630538
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3-oxo-2H-isoquinolin-1-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3-oxo-2H-isoquinolin-1-yl)amino]piperidine-1-carboxylate (CID 141416053) is tert-butyl (3R)-3-[(3-oxo-2H-isoquinolin-1-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3-oxo-2H-isoquinolin-1-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3-oxo-2H-isoquinolin-1-yl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2[nH]c(=O)cc3ccccc23)C1.
What is the InChIKey of tert-butyl (3R)-3-[(3-oxo-2H-isoquinolin-1-yl)amino]piperidine-1-carboxylate?
The InChIKey is ZMHCJKJRVDFWHG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)22-10-6-8-14(12-22)20-17-15-9-5-4-7-13(15)11-16(23)21-17/h4-5,7,9,11,14H,6,8,10,12H2,1-3H3,(H2,20,21,23)/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(3-oxo-2H-isoquinolin-1-yl)amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(3-oxo-2H-isoquinolin-1-yl)amino]piperidine-1-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3-oxo-2H-isoquinolin-1-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 141416053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).