tert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate

C24H26N2O3 — CID 101386402

IUPACtert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(Cc2c[nH]c3ccccc23)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C24H26N2O3/c1-23(2,3)29-22(28)24(13-18-15-25-20-12-8-7-11-19(18)20)14-21(27)26(24)16-17-9-5-4-6-10-17/h4-12,15,25H,13-14,16H2,1-3H3/t24-/m0/s1
InChIKeyMFQSVPXLGRGEQB-DEOSSOPVSA-N
MW390.48 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate

tert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate (PubChem CID 101386402) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is tert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate
PubChem CID101386402
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Nametert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(Cc2c[nH]c3ccccc23)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C24H26N2O3/c1-23(2,3)29-22(28)24(13-18-15-25-20-12-8-7-11-19(18)20)14-21(27)26(24)16-17-9-5-4-6-10-17/h4-12,15,25H,13-14,16H2,1-3H3/t24-/m0/s1
InChIKeyMFQSVPXLGRGEQB-DEOSSOPVSA-N
XLogP4.22
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate
CID 101047657
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131723745
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
tert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate
CID 110189012
tert-butyl 4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxylate
CID 50999126
N-benzyl-1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 51361539
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
tert-butyl N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(2-phenylacetyl)carbamate
CID 68881126
tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
CID 150349077
tert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate
CID 57241004
tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate
CID 25135384

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate (CID 101386402) is tert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate is CC(C)(C)OC(=O)[C@]1(Cc2c[nH]c3ccccc23)CC(=O)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate?
The InChIKey is MFQSVPXLGRGEQB-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-23(2,3)29-22(28)24(13-18-15-25-20-12-8-7-11-19(18)20)14-21(27)26(24)16-17-9-5-4-6-10-17/h4-12,15,25H,13-14,16H2,1-3H3/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate?
tert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 101386402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).