tri(propan-2-yl)silyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate

C22H39NO3Si — CID 53304296

IUPACtri(propan-2-yl)silyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate
SMILESCCC(C(=O)O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1C=CCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C22H39NO3Si/c1-8-18(19-11-9-10-14-23-20(19)12-13-21(23)24)22(25)26-27(15(2)3,16(4)5)17(6)7/h9,11,15-20H,8,10,12-14H2,1-7H3/t18?,19-,20+/m1/s1
InChIKeyIKDSYJJMXOEISI-HUSUDBNBSA-N
MW393.64 g/mol
LogP5.30
Rot. Bonds7

About tri(propan-2-yl)silyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate

tri(propan-2-yl)silyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate (PubChem CID 53304296) has the molecular formula C22H39NO3Si and a molecular weight of 393.64 g/mol. Its IUPAC name is tri(propan-2-yl)silyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate.

Molecular Properties

Compound Nametri(propan-2-yl)silyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate
PubChem CID53304296
Molecular FormulaC22H39NO3Si
Molecular Weight393.64 g/mol
Exact Mass393.27
IUPAC Nametri(propan-2-yl)silyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate
SMILESCCC(C(=O)O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1C=CCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C22H39NO3Si/c1-8-18(19-11-9-10-14-23-20(19)12-13-21(23)24)22(25)26-27(15(2)3,16(4)5)17(6)7/h9,11,15-20H,8,10,12-14H2,1-7H3/t18?,19-,20+/m1/s1
InChIKeyIKDSYJJMXOEISI-HUSUDBNBSA-N
XLogP5.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.64
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
CID 11206842
methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate
CID 53304451
methyl (3aR,7R,7aS)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(dimethylamino)-2-oxoethyl]-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate
CID 177541026

Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)silyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate?
The IUPAC name of tri(propan-2-yl)silyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate (CID 53304296) is tri(propan-2-yl)silyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate.
What is the SMILES notation for tri(propan-2-yl)silyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate?
The canonical SMILES for tri(propan-2-yl)silyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate is CCC(C(=O)O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1C=CCCN2C(=O)CC[C@@H]12.
What is the InChIKey of tri(propan-2-yl)silyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate?
The InChIKey is IKDSYJJMXOEISI-HUSUDBNBSA-N. The full InChI is InChI=1S/C22H39NO3Si/c1-8-18(19-11-9-10-14-23-20(19)12-13-21(23)24)22(25)26-27(15(2)3,16(4)5)17(6)7/h9,11,15-20H,8,10,12-14H2,1-7H3/t18?,19-,20+/m1/s1.
What are the key properties of tri(propan-2-yl)silyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate?
tri(propan-2-yl)silyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate has a molecular weight of 393.64 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)silyl 2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate is sourced from PubChem (CID 53304296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).