[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

C16H20N2O5 — CID 11924821

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESC=CCNC(=O)[C@H](C)OC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C16H20N2O5/c1-3-8-17-14(20)10(2)23-13(19)9-18-15(21)11-6-4-5-7-12(11)16(18)22/h3-5,10-12H,1,6-9H2,2H3,(H,17,20)/t10-,11-,12+/m0/s1
InChIKeyPJWUFZGIADLXKV-SDDRHHMPSA-N
MW320.35 g/mol
LogP0.17
Rot. Bonds6

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 11924821) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID11924821
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESC=CCNC(=O)[C@H](C)OC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C16H20N2O5/c1-3-8-17-14(20)10(2)23-13(19)9-18-15(21)11-6-4-5-7-12(11)16(18)22/h3-5,10-12H,1,6-9H2,2H3,(H,17,20)/t10-,11-,12+/m0/s1
InChIKeyPJWUFZGIADLXKV-SDDRHHMPSA-N
XLogP0.17
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 11924821) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is C=CCNC(=O)[C@H](C)OC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is PJWUFZGIADLXKV-SDDRHHMPSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-3-8-17-14(20)10(2)23-13(19)9-18-15(21)11-6-4-5-7-12(11)16(18)22/h3-5,10-12H,1,6-9H2,2H3,(H,17,20)/t10-,11-,12+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate has a molecular weight of 320.35 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 11924821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).