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

C19H29NO5 — CID 158526992

IUPACtert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate
SMILESCOC(=O)/C=C/[C@@H](CC(=O)[C@@H]1CCN1C(=O)OC(C)(C)C)CC1CC1
InChIInChI=1S/C19H29NO5/c1-19(2,3)25-18(23)20-10-9-15(20)16(21)12-14(11-13-5-6-13)7-8-17(22)24-4/h7-8,13-15H,5-6,9-12H2,1-4H3/b8-7+/t14-,15+/m1/s1
InChIKeyUTIYZRHFCHXKGL-PEGRTIRESA-N
MW351.44 g/mol
LogP3.10
Rot. Bonds7

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

tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate (PubChem CID 158526992) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate
PubChem CID158526992
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Nametert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate
SMILESCOC(=O)/C=C/[C@@H](CC(=O)[C@@H]1CCN1C(=O)OC(C)(C)C)CC1CC1
InChIInChI=1S/C19H29NO5/c1-19(2,3)25-18(23)20-10-9-15(20)16(21)12-14(11-13-5-6-13)7-8-17(22)24-4/h7-8,13-15H,5-6,9-12H2,1-4H3/b8-7+/t14-,15+/m1/s1
InChIKeyUTIYZRHFCHXKGL-PEGRTIRESA-N
XLogP3.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate with MolForge

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Related Compounds

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 (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
(E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid
CID 159677227
tert-butyl 2-(3-methylbutanoyl)pyrrolidine-1-carboxylate
CID 82088746
tert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid
CID 162020138
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
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate
CID 160583306
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
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 72698658
tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate (CID 158526992) is tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate is COC(=O)/C=C/[C@@H](CC(=O)[C@@H]1CCN1C(=O)OC(C)(C)C)CC1CC1.
What is the InChIKey of tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate?
The InChIKey is UTIYZRHFCHXKGL-PEGRTIRESA-N. The full InChI is InChI=1S/C19H29NO5/c1-19(2,3)25-18(23)20-10-9-15(20)16(21)12-14(11-13-5-6-13)7-8-17(22)24-4/h7-8,13-15H,5-6,9-12H2,1-4H3/b8-7+/t14-,15+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate has a molecular weight of 351.44 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate is sourced from PubChem (CID 158526992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).