tert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate

C22H34N2O3 — CID 145426540

IUPACtert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
SMILESCCNc1cc(C)c(C2CCN(C(=O)OC(C)(C)C)CC2)c2c1O[C@H](C)C2
InChIInChI=1S/C22H34N2O3/c1-7-23-18-12-14(2)19(17-13-15(3)26-20(17)18)16-8-10-24(11-9-16)21(25)27-22(4,5)6/h12,15-16,23H,7-11,13H2,1-6H3/t15-/m1/s1
InChIKeyXOINITIRBXQEMB-OAHLLOKOSA-N
MW374.53 g/mol
LogP4.86
Rot. Bonds3

About tert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate

tert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (PubChem CID 145426540) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
PubChem CID145426540
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Nametert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
SMILESCCNc1cc(C)c(C2CCN(C(=O)OC(C)(C)C)CC2)c2c1O[C@H](C)C2
InChIInChI=1S/C22H34N2O3/c1-7-23-18-12-14(2)19(17-13-15(3)26-20(17)18)16-8-10-24(11-9-16)21(25)27-22(4,5)6/h12,15-16,23H,7-11,13H2,1-6H3/t15-/m1/s1
InChIKeyXOINITIRBXQEMB-OAHLLOKOSA-N
XLogP4.86
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(7-acetamido-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl)piperidine-1-carboxylate
CID 138110686
tert-butyl 4-(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxylate
CID 66759814
tert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate
CID 178200886
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-5-methylphenyl)piperidine-1-carboxylate
CID 166077537
tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-7-[[5-chloro-4-[[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;5-chloro-4-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;2,5-dichloro-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidin-4-amine;methane;methanethiol
CID 158557167
tert-butyl 4-(2-amino-6-methylphenyl)piperidine-1-carboxylate
CID 121426164
tert-butyl 4-(2,3-difluoro-6-methylphenyl)piperidine-1-carboxylate
CID 58149940
3-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 162396091
tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate
CID 159190237
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[2-methyl-4-(methylamino)-5-propan-2-yloxyphenyl]piperidine-1-carboxylate
CID 125396711
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (CID 145426540) is tert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is CCNc1cc(C)c(C2CCN(C(=O)OC(C)(C)C)CC2)c2c1O[C@H](C)C2.
What is the InChIKey of tert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The InChIKey is XOINITIRBXQEMB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-7-23-18-12-14(2)19(17-13-15(3)26-20(17)18)16-8-10-24(11-9-16)21(25)27-22(4,5)6/h12,15-16,23H,7-11,13H2,1-6H3/t15-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate has a molecular weight of 374.53 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-7-(ethylamino)-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 145426540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).