tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

C22H22ClFN2O4 — CID 126628845

IUPACtert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2O[C@H]2[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C22H22ClFN2O4/c1-22(2,3)30-21(28)26-11-16-19(29-16)18(26)20(27)25-15-10-6-8-13(17(15)24)12-7-4-5-9-14(12)23/h4-10,16,18-19H,11H2,1-3H3,(H,25,27)/t16-,18+,19-/m1/s1
InChIKeyRTTYXNPFNNPSTR-NZSAHSFTSA-N
MW432.88 g/mol
LogP4.47
Rot. Bonds3

About tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 126628845) has the molecular formula C22H22ClFN2O4 and a molecular weight of 432.88 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID126628845
Molecular FormulaC22H22ClFN2O4
Molecular Weight432.88 g/mol
Exact Mass432.13
IUPAC Nametert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2O[C@H]2[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C22H22ClFN2O4/c1-22(2,3)30-21(28)26-11-16-19(29-16)18(26)20(27)25-15-10-6-8-13(17(15)24)12-7-4-5-9-14(12)23/h4-10,16,18-19H,11H2,1-3H3,(H,25,27)/t16-,18+,19-/m1/s1
InChIKeyRTTYXNPFNNPSTR-NZSAHSFTSA-N
XLogP4.47
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate
CID 154627619
tert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate
CID 126647433
tert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 126623532
tert-butyl (2S,3R,4S)-2-[(3-chloro-2,4-difluorophenyl)carbamoyl]-3,4-dihydroxypyrrolidine-1-carboxylate
CID 156637480
2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 118241547
N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide
CID 123475195
(2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118341744
tert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate
CID 140882392
tert-butyl (2S,4R)-2-[(2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41373933
N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-(propan-2-ylamino)acetamide
CID 130299682
N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-(3-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
CID 140887052
(1R)-2-(2-bromoacetyl)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluorocyclopent-2-ene-1-carboxamide
CID 140887069

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 126628845) is tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2O[C@H]2[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F.
What is the InChIKey of tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is RTTYXNPFNNPSTR-NZSAHSFTSA-N. The full InChI is InChI=1S/C22H22ClFN2O4/c1-22(2,3)30-21(28)26-11-16-19(29-16)18(26)20(27)25-15-10-6-8-13(17(15)24)12-7-4-5-9-14(12)23/h4-10,16,18-19H,11H2,1-3H3,(H,25,27)/t16-,18+,19-/m1/s1.
What are the key properties of tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 432.88 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 126628845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).