naphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C22H23NO4 — CID 8846939

IUPACnaphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCc1cccc2ccccc12)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C22H23NO4/c1-14(23-20(24)18-11-4-5-12-19(18)21(23)25)22(26)27-13-16-9-6-8-15-7-2-3-10-17(15)16/h2-3,6-10,14,18-19H,4-5,11-13H2,1H3/t14-,18-,19-/m0/s1
InChIKeyWRXDCPASEXRQHJ-JVPBZIDWSA-N
MW365.43 g/mol
LogP3.45
Rot. Bonds4

About naphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

naphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 8846939) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is naphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID8846939
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namenaphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCc1cccc2ccccc12)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C22H23NO4/c1-14(23-20(24)18-11-4-5-12-19(18)21(23)25)22(26)27-13-16-9-6-8-15-7-2-3-10-17(15)16/h2-3,6-10,14,18-19H,4-5,11-13H2,1H3/t14-,18-,19-/m0/s1
InChIKeyWRXDCPASEXRQHJ-JVPBZIDWSA-N
XLogP3.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of naphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 8846939) is naphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for naphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for naphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is C[C@@H](C(=O)OCc1cccc2ccccc12)N1C(=O)[C@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of naphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is WRXDCPASEXRQHJ-JVPBZIDWSA-N. The full InChI is InChI=1S/C22H23NO4/c1-14(23-20(24)18-11-4-5-12-19(18)21(23)25)22(26)27-13-16-9-6-8-15-7-2-3-10-17(15)16/h2-3,6-10,14,18-19H,4-5,11-13H2,1H3/t14-,18-,19-/m0/s1.
What are the key properties of naphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
naphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 365.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8846939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).