[(1S,4R,5R)-5-[acetyl(prop-2-enyl)amino]-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate

C18H31NO4Si — CID 11268224

IUPAC[(1S,4R,5R)-5-[acetyl(prop-2-enyl)amino]-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate
SMILESC=CCN(C(C)=O)[C@@H]1[C@@H](OC(C)=O)C=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H31NO4Si/c1-9-12-19(13(2)20)17-15(22-14(3)21)10-11-16(17)23-24(7,8)18(4,5)6/h9-11,15-17H,1,12H2,2-8H3/t15-,16+,17+/m0/s1
InChIKeyNNEMUMOFPQKMHM-GVDBMIGSSA-N
MW353.54 g/mol
LogP3.28
Rot. Bonds6

About [(1S,4R,5R)-5-[acetyl(prop-2-enyl)amino]-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate

[(1S,4R,5R)-5-[acetyl(prop-2-enyl)amino]-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate (PubChem CID 11268224) has the molecular formula C18H31NO4Si and a molecular weight of 353.54 g/mol. Its IUPAC name is [(1S,4R,5R)-5-[acetyl(prop-2-enyl)amino]-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,5R)-5-[acetyl(prop-2-enyl)amino]-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate
PubChem CID11268224
Molecular FormulaC18H31NO4Si
Molecular Weight353.54 g/mol
Exact Mass353.20
IUPAC Name[(1S,4R,5R)-5-[acetyl(prop-2-enyl)amino]-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate
SMILESC=CCN(C(C)=O)[C@@H]1[C@@H](OC(C)=O)C=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H31NO4Si/c1-9-12-19(13(2)20)17-15(22-14(3)21)10-11-16(17)23-24(7,8)18(4,5)6/h9-11,15-17H,1,12H2,2-8H3/t15-,16+,17+/m0/s1
InChIKeyNNEMUMOFPQKMHM-GVDBMIGSSA-N
XLogP3.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-1-acetyl-2-[(1S)-1-acetyloxyprop-2-enyl]-3,6-dihydro-2H-pyridin-3-yl] acetate
CID 11208287
[(1R,4S)-4-acetyloxy-5-[acetyl(prop-2-enyl)amino]cyclopent-2-en-1-yl] acetate
CID 11448889
[(1S,4S,5R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate
CID 10591307
[(1S,4S,5R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] ethyl carbonate
CID 10665089
[(1S,4R,5R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] ethyl carbonate
CID 10807339
[(1S,4R,5R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate
CID 10829027
[(2R,3S)-1-acetyl-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3,6-dihydro-2H-pyridin-3-yl] acetate
CID 11302655
[(1S,4R)-5-[acetyl-[(E)-4-[acetyl-[(2S,5R)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enyl]amino]-4-acetyloxycyclopent-2-en-1-yl] acetate
CID 11341615
[(1R,4S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-ethoxycarbonylamino]cyclopent-2-en-1-yl] acetate
CID 11773568
[(1S,4R)-4-acetyloxy-5-[acetyl(propyl)amino]cyclopent-2-en-1-yl] acetate
CID 21722761
(4S)-4-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-prop-2-enyl-1,3-oxazolidin-2-one
CID 53341817
(4S)-4-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-prop-2-enyl-1,3-oxazolidin-2-one
CID 53344029

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R)-5-[acetyl(prop-2-enyl)amino]-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R,5R)-5-[acetyl(prop-2-enyl)amino]-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate (CID 11268224) is [(1S,4R,5R)-5-[acetyl(prop-2-enyl)amino]-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R,5R)-5-[acetyl(prop-2-enyl)amino]-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R,5R)-5-[acetyl(prop-2-enyl)amino]-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate is C=CCN(C(C)=O)[C@@H]1[C@@H](OC(C)=O)C=C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,4R,5R)-5-[acetyl(prop-2-enyl)amino]-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate?
The InChIKey is NNEMUMOFPQKMHM-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H31NO4Si/c1-9-12-19(13(2)20)17-15(22-14(3)21)10-11-16(17)23-24(7,8)18(4,5)6/h9-11,15-17H,1,12H2,2-8H3/t15-,16+,17+/m0/s1.
What are the key properties of [(1S,4R,5R)-5-[acetyl(prop-2-enyl)amino]-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate?
[(1S,4R,5R)-5-[acetyl(prop-2-enyl)amino]-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate has a molecular weight of 353.54 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R)-5-[acetyl(prop-2-enyl)amino]-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 11268224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).