tert-butyl (3R,4S)-3-hydroxy-4-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methylamino]piperidine-1-carboxylate

C20H28N2O5 — CID 118174517

IUPACtert-butyl (3R,4S)-3-hydroxy-4-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methylamino]piperidine-1-carboxylate
SMILESCc1c(CN[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2O)ccc2c1COC2=O
InChIInChI=1S/C20H28N2O5/c1-12-13(5-6-14-15(12)11-26-18(14)24)9-21-16-7-8-22(10-17(16)23)19(25)27-20(2,3)4/h5-6,16-17,21,23H,7-11H2,1-4H3/t16-,17+/m0/s1
InChIKeyFPNUSJGQHZNCMF-DLBZAZTESA-N
MW376.45 g/mol
LogP2.13
Rot. Bonds3

About tert-butyl (3R,4S)-3-hydroxy-4-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methylamino]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-hydroxy-4-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methylamino]piperidine-1-carboxylate (PubChem CID 118174517) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-hydroxy-4-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-hydroxy-4-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methylamino]piperidine-1-carboxylate
PubChem CID118174517
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl (3R,4S)-3-hydroxy-4-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methylamino]piperidine-1-carboxylate
SMILESCc1c(CN[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2O)ccc2c1COC2=O
InChIInChI=1S/C20H28N2O5/c1-12-13(5-6-14-15(12)11-26-18(14)24)9-21-16-7-8-22(10-17(16)23)19(25)27-20(2,3)4/h5-6,16-17,21,23H,7-11H2,1-4H3/t16-,17+/m0/s1
InChIKeyFPNUSJGQHZNCMF-DLBZAZTESA-N
XLogP2.13
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R,4S)-3-hydroxy-4-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methylamino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S,9aR)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273537
tert-butyl (3S)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71271892
tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate
CID 130439284
tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 75997763
tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate
CID 67517999
tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate
CID 86648684
tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate
CID 162407259
tert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate
CID 140645530
tert-butyl (3R,4S)-4-(2,6-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566624
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl 3-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 144537834

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-hydroxy-4-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-hydroxy-4-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methylamino]piperidine-1-carboxylate (CID 118174517) is tert-butyl (3R,4S)-3-hydroxy-4-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-hydroxy-4-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-hydroxy-4-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methylamino]piperidine-1-carboxylate is Cc1c(CN[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2O)ccc2c1COC2=O.
What is the InChIKey of tert-butyl (3R,4S)-3-hydroxy-4-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methylamino]piperidine-1-carboxylate?
The InChIKey is FPNUSJGQHZNCMF-DLBZAZTESA-N. The full InChI is InChI=1S/C20H28N2O5/c1-12-13(5-6-14-15(12)11-26-18(14)24)9-21-16-7-8-22(10-17(16)23)19(25)27-20(2,3)4/h5-6,16-17,21,23H,7-11H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-hydroxy-4-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methylamino]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-hydroxy-4-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methylamino]piperidine-1-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-hydroxy-4-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 118174517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).