tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate

C26H36N2O4 — CID 160583306

IUPACtert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate
SMILESCC(C)C[C@@H](/C=C/C(=O)N1CCc2ccccc21)CC(=O)[C@@H]1CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H36N2O4/c1-18(2)16-19(10-11-24(30)27-14-12-20-8-6-7-9-21(20)27)17-23(29)22-13-15-28(22)25(31)32-26(3,4)5/h6-11,18-19,22H,12-17H2,1-5H3/b11-10+/t19-,22+/m1/s1
InChIKeyLQALXSKRMBAFNU-MIYJXHNBSA-N
MW440.58 g/mol
LogP4.76
Rot. Bonds7

About tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate (PubChem CID 160583306) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate
PubChem CID160583306
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Nametert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate
SMILESCC(C)C[C@@H](/C=C/C(=O)N1CCc2ccccc21)CC(=O)[C@@H]1CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H36N2O4/c1-18(2)16-19(10-11-24(30)27-14-12-20-8-6-7-9-21(20)27)17-23(29)22-13-15-28(22)25(31)32-26(3,4)5/h6-11,18-19,22H,12-17H2,1-5H3/b11-10+/t19-,22+/m1/s1
InChIKeyLQALXSKRMBAFNU-MIYJXHNBSA-N
XLogP4.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid;2,3-dihydro-1H-indole
CID 162247303
tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]-1,4-oxazepane-4-carboxylate
CID 152904226
(E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione
CID 158965671
(E,4R)-1-(2,3-dihydroindol-1-yl)-6-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-(2-methylpropyl)hex-2-ene-1,6-dione
CID 159516230
(2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid
CID 67772748
tert-butyl (2S)-2-[(E,3R)-3-(2-methylpropyl)-6-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxohex-4-enoyl]azetidine-1-carboxylate
CID 157320661
tert-butyl (2S)-2-[(E,3R)-6-methoxy-3-(2-methylpropyl)-6-oxohex-4-enoyl]piperidine-1-carboxylate;(E,4R)-6-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-oxoethyl]hept-2-enoic acid
CID 158047118
tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate
CID 158526992
tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid
CID 161309347
tert-butyl 2-(3-methylbutanoyl)pyrrolidine-1-carboxylate
CID 82088746
(E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid
CID 159677227
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate (CID 160583306) is tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate is CC(C)C[C@@H](/C=C/C(=O)N1CCc2ccccc21)CC(=O)[C@@H]1CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate?
The InChIKey is LQALXSKRMBAFNU-MIYJXHNBSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-18(2)16-19(10-11-24(30)27-14-12-20-8-6-7-9-21(20)27)17-23(29)22-13-15-28(22)25(31)32-26(3,4)5/h6-11,18-19,22H,12-17H2,1-5H3/b11-10+/t19-,22+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate has a molecular weight of 440.58 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate is sourced from PubChem (CID 160583306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).