methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-1-pent-4-enyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C21H31NO5 — CID 53248336

IUPACmethyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-1-pent-4-enyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCCC[C@@]12C=C[C@@H](O1)[C@@H](N(CC=C)C(=O)OC(C)(C)C)[C@@H]2C(=O)OC
InChIInChI=1S/C21H31NO5/c1-7-9-10-12-21-13-11-15(26-21)17(16(21)18(23)25-6)22(14-8-2)19(24)27-20(3,4)5/h7-8,11,13,15-17H,1-2,9-10,12,14H2,3-6H3/t15-,16-,17-,21+/m1/s1
InChIKeyPXEUWYQBSXRRGR-LHUKNYEISA-N
MW377.48 g/mol
LogP3.63
Rot. Bonds8

About methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-1-pent-4-enyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-1-pent-4-enyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 53248336) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-1-pent-4-enyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-1-pent-4-enyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID53248336
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Namemethyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-1-pent-4-enyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCCC[C@@]12C=C[C@@H](O1)[C@@H](N(CC=C)C(=O)OC(C)(C)C)[C@@H]2C(=O)OC
InChIInChI=1S/C21H31NO5/c1-7-9-10-12-21-13-11-15(26-21)17(16(21)18(23)25-6)22(14-8-2)19(24)27-20(3,4)5/h7-8,11,13,15-17H,1-2,9-10,12,14H2,3-6H3/t15-,16-,17-,21+/m1/s1
InChIKeyPXEUWYQBSXRRGR-LHUKNYEISA-N
XLogP3.63
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-1-pent-4-enyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

dimethyl (1S,2S,3R,4R)-1-(5-methylhex-4-enyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 50942253
tert-butyl N-[(1S)-6-oxocyclohepta-2,4-dien-1-yl]-N-prop-2-enylcarbamate
CID 162402636
tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745
tert-butyl N-pent-4-enoyl-N-prop-2-enylcarbamate
CID 46201500
tert-butyl N-[(E)-3-oxobut-1-enyl]-N-prop-2-enylcarbamate
CID 11356552
tert-butyl N-but-3-enyl-N-prop-2-enylcarbamate;ethene;methanamine
CID 142306508
methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]prop-2-enoate
CID 10728810
1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11291081
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
methyl (1R,2S,3S,4S)-3-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102342886
tert-butyl (3R)-3-[1-acetyloxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate;tert-butyl (3R)-3-[1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]oct-7-enoate
CID 159341545
tert-butyl N-(4-hydroxyphenyl)-N-prop-2-enylcarbamate
CID 68626406

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-1-pent-4-enyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-1-pent-4-enyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 53248336) is methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-1-pent-4-enyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-1-pent-4-enyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-1-pent-4-enyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is C=CCCC[C@@]12C=C[C@@H](O1)[C@@H](N(CC=C)C(=O)OC(C)(C)C)[C@@H]2C(=O)OC.
What is the InChIKey of methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-1-pent-4-enyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PXEUWYQBSXRRGR-LHUKNYEISA-N. The full InChI is InChI=1S/C21H31NO5/c1-7-9-10-12-21-13-11-15(26-21)17(16(21)18(23)25-6)22(14-8-2)19(24)27-20(3,4)5/h7-8,11,13,15-17H,1-2,9-10,12,14H2,3-6H3/t15-,16-,17-,21+/m1/s1.
What are the key properties of methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-1-pent-4-enyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-1-pent-4-enyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-1-pent-4-enyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 53248336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).