tert-butyl (1R,3S,5R)-3-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C17H26Cl2N2O3 — CID 90020458

IUPACtert-butyl (1R,3S,5R)-3-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC[C@@H]1C(C)(C)C1(Cl)Cl
InChIInChI=1S/C17H26Cl2N2O3/c1-15(2,3)24-14(23)21-10-6-9(10)7-11(21)13(22)20-8-12-16(4,5)17(12,18)19/h9-12H,6-8H2,1-5H3,(H,20,22)/t9-,10-,11+,12-/m1/s1
InChIKeyWPPZTPCRUKGAKZ-WISYIIOYSA-N
MW377.31 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl (1R,3S,5R)-3-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 90020458) has the molecular formula C17H26Cl2N2O3 and a molecular weight of 377.31 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID90020458
Molecular FormulaC17H26Cl2N2O3
Molecular Weight377.31 g/mol
Exact Mass376.13
IUPAC Nametert-butyl (1R,3S,5R)-3-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC[C@@H]1C(C)(C)C1(Cl)Cl
InChIInChI=1S/C17H26Cl2N2O3/c1-15(2,3)24-14(23)21-10-6-9(10)7-11(21)13(22)20-8-12-16(4,5)17(12,18)19/h9-12H,6-8H2,1-5H3,(H,20,22)/t9-,10-,11+,12-/m1/s1
InChIKeyWPPZTPCRUKGAKZ-WISYIIOYSA-N
XLogP3.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 90020458) is tert-butyl (1R,3S,5R)-3-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC[C@@H]1C(C)(C)C1(Cl)Cl.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is WPPZTPCRUKGAKZ-WISYIIOYSA-N. The full InChI is InChI=1S/C17H26Cl2N2O3/c1-15(2,3)24-14(23)21-10-6-9(10)7-11(21)13(22)20-8-12-16(4,5)17(12,18)19/h9-12H,6-8H2,1-5H3,(H,20,22)/t9-,10-,11+,12-/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 377.31 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 90020458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).