tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane

C21H32FN3O2 — CID 143960854

IUPACtert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCCC1C(CN)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C19H26FN3O2.C2H6/c1-19(2,3)25-18(24)23-8-4-5-17(23)14(10-21)15-11-22-16-9-12(20)6-7-13(15)16;1-2/h6-7,9,11,14,17,22H,4-5,8,10,21H2,1-3H3;1-2H3
InChIKeyPGMOITQFRYHPDQ-UHFFFAOYSA-N
MW377.50 g/mol
LogP4.78
Rot. Bonds3

About tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane

tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane (PubChem CID 143960854) has the molecular formula C21H32FN3O2 and a molecular weight of 377.50 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane
PubChem CID143960854
Molecular FormulaC21H32FN3O2
Molecular Weight377.50 g/mol
Exact Mass377.25
IUPAC Nametert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCCC1C(CN)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C19H26FN3O2.C2H6/c1-19(2,3)25-18(24)23-8-4-5-17(23)14(10-21)15-11-22-16-9-12(20)6-7-13(15)16;1-2/h6-7,9,11,14,17,22H,4-5,8,10,21H2,1-3H3;1-2H3
InChIKeyPGMOITQFRYHPDQ-UHFFFAOYSA-N
XLogP4.78
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate
CID 83987170
tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 145138590
tert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate
CID 67407376
tert-butyl 2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67410833
tert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane
CID 161009978
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene
CID 142310462
tert-butyl 3-[2-amino-1-(5-methyl-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate
CID 83976388
tert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 143960918
tert-butyl 2-(2-amino-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 83487205
tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 157344043
4-O-benzyl 1-O-tert-butyl (3aR,6aS)-6-[(6-fluoro-1H-indol-3-yl)sulfanyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 163919229
tert-butyl (2S)-2-[(1S,2R)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 142698275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane (CID 143960854) is tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCCC1C(CN)c1c[nH]c2cc(F)ccc12.
What is the InChIKey of tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane?
The InChIKey is PGMOITQFRYHPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O2.C2H6/c1-19(2,3)25-18(24)23-8-4-5-17(23)14(10-21)15-11-22-16-9-12(20)6-7-13(15)16;1-2/h6-7,9,11,14,17,22H,4-5,8,10,21H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane?
tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane has a molecular weight of 377.50 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 143960854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).