tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate

C17H23N3O3 — CID 71647127

IUPACtert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate
SMILESCN(c1nc2ccccc2o1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23N3O3/c1-17(2,3)23-16(21)20-10-9-12(11-20)19(4)15-18-13-7-5-6-8-14(13)22-15/h5-8,12H,9-11H2,1-4H3
InChIKeyZXAYYCXCJUTJTR-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.27
Rot. Bonds2

About tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate (PubChem CID 71647127) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate
PubChem CID71647127
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nametert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate
SMILESCN(c1nc2ccccc2o1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23N3O3/c1-17(2,3)23-16(21)20-10-9-12(11-20)19(4)15-18-13-7-5-6-8-14(13)22-15/h5-8,12H,9-11H2,1-4H3
InChIKeyZXAYYCXCJUTJTR-UHFFFAOYSA-N
XLogP3.27
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167632
tert-butyl (3R)-3-[methyl(quinoxalin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71646691
tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate
CID 71629265
tert-butyl 4-(1,3-benzoxazol-2-ylamino)piperidine-1-carboxylate
CID 71629873
tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate
CID 71630205
tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate
CID 97171431
tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate
CID 71630000
tert-butyl 4-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 71630334
tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 175301075
tert-butyl 3-[methyl(quinolin-5-yl)amino]pyrrolidine-1-carboxylate
CID 175301049
tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 97172434
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate (CID 71647127) is tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate is CN(c1nc2ccccc2o1)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is ZXAYYCXCJUTJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-17(2,3)23-16(21)20-10-9-12(11-20)19(4)15-18-13-7-5-6-8-14(13)22-15/h5-8,12H,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71647127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).