tert-butyl 2-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]pyrrolidine-1-carboxylate

C18H26N2O3 — CID 103782707

IUPACtert-butyl 2-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNC1COc2ccccc21
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(21)20-10-6-7-13(20)11-19-15-12-22-16-9-5-4-8-14(15)16/h4-5,8-9,13,15,19H,6-7,10-12H2,1-3H3
InChIKeyJFSWICALXJOGBJ-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl 2-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 103782707) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 2-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID103782707
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl 2-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNC1COc2ccccc21
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(21)20-10-6-7-13(20)11-19-15-12-22-16-9-5-4-8-14(15)16/h4-5,8-9,13,15,19H,6-7,10-12H2,1-3H3
InChIKeyJFSWICALXJOGBJ-UHFFFAOYSA-N
XLogP3.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate
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CID 103846096
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]pyrrolidine-1-carboxylate (CID 103782707) is tert-butyl 2-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNC1COc2ccccc21.
What is the InChIKey of tert-butyl 2-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is JFSWICALXJOGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(2,3)23-17(21)20-10-6-7-13(20)11-19-15-12-22-16-9-5-4-8-14(15)16/h4-5,8-9,13,15,19H,6-7,10-12H2,1-3H3.
What are the key properties of tert-butyl 2-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103782707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).