tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C21H25ClFNO5 — CID 154638359

IUPACtert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)CC(=O)C1[C@@H]2C[C@]2(c2cc(Cl)ccc2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H25ClFNO5/c1-5-28-17(26)9-16(25)18-14-10-21(14,13-8-12(22)6-7-15(13)23)11-24(18)19(27)29-20(2,3)4/h6-8,14,18H,5,9-11H2,1-4H3/t14-,18?,21+/m0/s1
InChIKeyAGJJVUBDUYYMLX-NHVJKCGTSA-N
MW425.88 g/mol
LogP3.88
Rot. Bonds5

About tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 154638359) has the molecular formula C21H25ClFNO5 and a molecular weight of 425.88 g/mol. Its IUPAC name is tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID154638359
Molecular FormulaC21H25ClFNO5
Molecular Weight425.88 g/mol
Exact Mass425.14
IUPAC Nametert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)CC(=O)C1[C@@H]2C[C@]2(c2cc(Cl)ccc2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H25ClFNO5/c1-5-28-17(26)9-16(25)18-14-10-21(14,13-8-12(22)6-7-15(13)23)11-24(18)19(27)29-20(2,3)4/h6-8,14,18H,5,9-11H2,1-4H3/t14-,18?,21+/m0/s1
InChIKeyAGJJVUBDUYYMLX-NHVJKCGTSA-N
XLogP3.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 134368150
tert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride
CID 159590773
tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate
CID 164777025
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 167228935
tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671019
tert-butyl (2R,3R)-3-amino-2-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671026
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 69059960
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate
CID 67372399
tert-butyl 2-[(2-ethoxy-2-oxoethoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 134533962
tert-butyl (2S)-2-[3-(4-chloro-2-pyridinyl)propanoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 148633367

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 154638359) is tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCOC(=O)CC(=O)C1[C@@H]2C[C@]2(c2cc(Cl)ccc2F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is AGJJVUBDUYYMLX-NHVJKCGTSA-N. The full InChI is InChI=1S/C21H25ClFNO5/c1-5-28-17(26)9-16(25)18-14-10-21(14,13-8-12(22)6-7-15(13)23)11-24(18)19(27)29-20(2,3)4/h6-8,14,18H,5,9-11H2,1-4H3/t14-,18?,21+/m0/s1.
What are the key properties of tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 425.88 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 154638359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).