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

C20H30N2O3 — CID 113261588

IUPACtert-butyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]piperidine-1-carboxylate
SMILESCC(NC1CCCN(C(=O)OC(C)(C)C)C1)c1ccc2c(c1)CCO2
InChIInChI=1S/C20H30N2O3/c1-14(15-7-8-18-16(12-15)9-11-24-18)21-17-6-5-10-22(13-17)19(23)25-20(2,3)4/h7-8,12,14,17,21H,5-6,9-11,13H2,1-4H3
InChIKeyTYJVXOARGGAOCW-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.67
Rot. Bonds3

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

tert-butyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]piperidine-1-carboxylate (PubChem CID 113261588) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]piperidine-1-carboxylate
PubChem CID113261588
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]piperidine-1-carboxylate
SMILESCC(NC1CCCN(C(=O)OC(C)(C)C)C1)c1ccc2c(c1)CCO2
InChIInChI=1S/C20H30N2O3/c1-14(15-7-8-18-16(12-15)9-11-24-18)21-17-6-5-10-22(13-17)19(23)25-20(2,3)4/h7-8,12,14,17,21H,5-6,9-11,13H2,1-4H3
InChIKeyTYJVXOARGGAOCW-UHFFFAOYSA-N
XLogP3.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclopropanamine
CID 43754666
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohexanamine
CID 43756029
tert-butyl 3-[1-(3,4-dimethylphenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239352
tert-butyl N-[2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cyclopropyl]carbamate
CID 107237507
tert-butyl (3R)-3-[1-(furan-2-yl)ethylamino]piperidine-1-carboxylate
CID 71633316
tert-butyl 3-(1-thiophen-3-ylethylamino)azepane-1-carboxylate
CID 103783574
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103783496
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 97175470
tert-butyl 3-[1-(3-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711103

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]piperidine-1-carboxylate (CID 113261588) is tert-butyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]piperidine-1-carboxylate is CC(NC1CCCN(C(=O)OC(C)(C)C)C1)c1ccc2c(c1)CCO2.
What is the InChIKey of tert-butyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]piperidine-1-carboxylate?
The InChIKey is TYJVXOARGGAOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-14(15-7-8-18-16(12-15)9-11-24-18)21-17-6-5-10-22(13-17)19(23)25-20(2,3)4/h7-8,12,14,17,21H,5-6,9-11,13H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]piperidine-1-carboxylate?
tert-butyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]piperidine-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 113261588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).