tert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate

C27H30FN3O5 — CID 67407376

IUPACtert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)CC1[C@H](CNC(=O)OCc1ccccc1)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C27H30FN3O5/c1-27(2,3)36-26(34)31-15-19(32)12-24(31)22(21-13-29-23-11-18(28)9-10-20(21)23)14-30-25(33)35-16-17-7-5-4-6-8-17/h4-11,13,22,24,29H,12,14-16H2,1-3H3,(H,30,33)/t22-,24?/m1/s1
InChIKeyQWWCDDHLCCXDPX-LETIRJCYSA-N
MW495.55 g/mol
LogP4.90
Rot. Bonds6

About tert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate

tert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate (PubChem CID 67407376) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate
PubChem CID67407376
Molecular FormulaC27H30FN3O5
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Nametert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)CC1[C@H](CNC(=O)OCc1ccccc1)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C27H30FN3O5/c1-27(2,3)36-26(34)31-15-19(32)12-24(31)22(21-13-29-23-11-18(28)9-10-20(21)23)14-30-25(33)35-16-17-7-5-4-6-8-17/h4-11,13,22,24,29H,12,14-16H2,1-3H3,(H,30,33)/t22-,24?/m1/s1
InChIKeyQWWCDDHLCCXDPX-LETIRJCYSA-N
XLogP4.90
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 159201097
tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane
CID 143960854
tert-butyl 4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 67506180
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
1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 143960712
4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 91054150
benzyl N-[(6-fluoro-1H-indol-3-yl)-phenylmethyl]carbamate
CID 71746186
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 94021235

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate (CID 67407376) is tert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)CC1[C@H](CNC(=O)OCc1ccccc1)c1c[nH]c2cc(F)ccc12.
What is the InChIKey of tert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate?
The InChIKey is QWWCDDHLCCXDPX-LETIRJCYSA-N. The full InChI is InChI=1S/C27H30FN3O5/c1-27(2,3)36-26(34)31-15-19(32)12-24(31)22(21-13-29-23-11-18(28)9-10-20(21)23)14-30-25(33)35-16-17-7-5-4-6-8-17/h4-11,13,22,24,29H,12,14-16H2,1-3H3,(H,30,33)/t22-,24?/m1/s1.
What are the key properties of tert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate?
tert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate has a molecular weight of 495.55 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 67407376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).