tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate

C19H26N2O2S — CID 90830780

IUPACtert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CNCc1cc2ccccc2s1
InChIInChI=1S/C19H26N2O2S/c1-19(2,3)23-18(22)21-10-6-8-15(21)12-20-13-16-11-14-7-4-5-9-17(14)24-16/h4-5,7,9,11,15,20H,6,8,10,12-13H2,1-3H3/t15-/m1/s1
InChIKeyGNYINPLQSQBMIC-OAHLLOKOSA-N
MW346.50 g/mol
LogP4.39
Rot. Bonds4

About tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 90830780) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID90830780
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Nametert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CNCc1cc2ccccc2s1
InChIInChI=1S/C19H26N2O2S/c1-19(2,3)23-18(22)21-10-6-8-15(21)12-20-13-16-11-14-7-4-5-9-17(14)24-16/h4-5,7,9,11,15,20H,6,8,10,12-13H2,1-3H3/t15-/m1/s1
InChIKeyGNYINPLQSQBMIC-OAHLLOKOSA-N
XLogP4.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 106638640
tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 106633702
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl 2-[(1,2-oxazol-3-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638873
tert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene
CID 142804679
tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172788
tert-butyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 106393232
tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248932
tert-butyl (2R)-2-[[(2-bromophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 97056784
tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248989
tert-butyl (2R)-2-[[(6-bromo-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172776
tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638013

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate (CID 90830780) is tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1CNCc1cc2ccccc2s1.
What is the InChIKey of tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is GNYINPLQSQBMIC-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-19(2,3)23-18(22)21-10-6-8-15(21)12-20-13-16-11-14-7-4-5-9-17(14)24-16/h4-5,7,9,11,15,20H,6,8,10,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 346.50 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90830780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).