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

C37H56N2O10 — CID 161309347

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC[C@H]1C(=O)C[C@H](/C=C/C(=O)O)CC1CC1.COC(=O)/C=C/[C@@H](CC(=O)[C@@H]1CCN1C(=O)OC(C)(C)C)CC1CC1
InChIInChI=1S/C19H29NO5.C18H27NO5/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;1-18(2,3)24-17(23)19-9-8-14(19)15(20)11-13(6-7-16(21)22)10-12-4-5-12/h7-8,13-15H,5-6,9-12H2,1-4H3;6-7,12-14H,4-5,8-11H2,1-3H3,(H,21,22)/b8-7+;7-6+/t14-,15+;13-,14+/m11/s1
InChIKeyVIRHMOKXDBWHMS-NOGKCHIKSA-N
MW688.86 g/mol
LogP6.11
Rot. Bonds14

About 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

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 (PubChem CID 161309347) has the molecular formula C37H56N2O10 and a molecular weight of 688.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID161309347
Molecular FormulaC37H56N2O10
Molecular Weight688.86 g/mol
Exact Mass688.39
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC[C@H]1C(=O)C[C@H](/C=C/C(=O)O)CC1CC1.COC(=O)/C=C/[C@@H](CC(=O)[C@@H]1CCN1C(=O)OC(C)(C)C)CC1CC1
InChIInChI=1S/C19H29NO5.C18H27NO5/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;1-18(2,3)24-17(23)19-9-8-14(19)15(20)11-13(6-7-16(21)22)10-12-4-5-12/h7-8,13-15H,5-6,9-12H2,1-4H3;6-7,12-14H,4-5,8-11H2,1-3H3,(H,21,22)/b8-7+;7-6+/t14-,15+;13-,14+/m11/s1
InChIKeyVIRHMOKXDBWHMS-NOGKCHIKSA-N
XLogP6.11
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.86
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid 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
CID 158526992
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 (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
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carbonyl]amino]pent-2-enoic acid
CID 123154038
tert-butyl 2-(3-methylbutanoyl)pyrrolidine-1-carboxylate
CID 82088746
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
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-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate
CID 160583306
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 72698658

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;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC[C@H]1C(=O)C[C@H](/C=C/C(=O)O)CC1CC1.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;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid?
The InChIKey is VIRHMOKXDBWHMS-NOGKCHIKSA-N. The full InChI is InChI=1S/C19H29NO5.C18H27NO5/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;1-18(2,3)24-17(23)19-9-8-14(19)15(20)11-13(6-7-16(21)22)10-12-4-5-12/h7-8,13-15H,5-6,9-12H2,1-4H3;6-7,12-14H,4-5,8-11H2,1-3H3,(H,21,22)/b8-7+;7-6+/t14-,15+;13-,14+/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 688.86 g/mol, XLogP of 6.11, 14 rotatable bonds, 1 hydrogen bond donors, and 9 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;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid is sourced from PubChem (CID 161309347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).