methyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate

C16H25NO3 — CID 97335374

IUPACmethyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate
SMILESCOC(=O)CC(C)(C)CC(=O)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C16H25NO3/c1-16(2,9-15(19)20-3)8-14(18)17-10-12-6-4-5-7-13(12)11-17/h4-5,12-13H,6-11H2,1-3H3/t12-,13+
InChIKeyQEFORMFQITWRJO-BETUJISGSA-N
MW279.38 g/mol
LogP2.39
Rot. Bonds4

About methyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate

methyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate (PubChem CID 97335374) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate
PubChem CID97335374
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate
SMILESCOC(=O)CC(C)(C)CC(=O)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C16H25NO3/c1-16(2,9-15(19)20-3)8-14(18)17-10-12-6-4-5-7-13(12)11-17/h4-5,12-13H,6-11H2,1-3H3/t12-,13+
InChIKeyQEFORMFQITWRJO-BETUJISGSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate with MolForge

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Related Compounds

ethyl (3R)-3-[(1R)-1-(piperidine-1-carbonyl)cyclopent-2-en-1-yl]butanoate
CID 13775361
Methyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 68782200
ethyl 1-[1-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxylate
CID 174412460
ethyl 1-[(3S)-1-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxylate
CID 174420448
trans-methyl (1S,2S)-1-[(Z)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate
CID 10616800
trans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate
CID 10664541
Methyl 5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3,3-dimethyl-5-oxopentanoate
CID 75483233
Methyl 5-(2-azaspiro[5.5]undec-9-en-2-yl)-5-oxopentanoate
CID 86786092
methyl 5-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate
CID 97335375
methyl 5-[(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate
CID 97335376
methyl 5-[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]-5-oxopentanoate
CID 97859528
methyl 5-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-5-oxopentanoate
CID 97859529

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate?
The IUPAC name of methyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate (CID 97335374) is methyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate.
What is the SMILES notation for methyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate?
The canonical SMILES for methyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate is COC(=O)CC(C)(C)CC(=O)N1C[C@H]2CC=CC[C@H]2C1.
What is the InChIKey of methyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate?
The InChIKey is QEFORMFQITWRJO-BETUJISGSA-N. The full InChI is InChI=1S/C16H25NO3/c1-16(2,9-15(19)20-3)8-14(18)17-10-12-6-4-5-7-13(12)11-17/h4-5,12-13H,6-11H2,1-3H3/t12-,13+.
What are the key properties of methyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate?
methyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate has a molecular weight of 279.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate is sourced from PubChem (CID 97335374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).