tert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C20H26N2O3 — CID 90019884

IUPACtert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C20H26N2O3/c1-20(2,3)25-19(24)22-11-13-9-15(13)17(22)18(23)21-16-10-14(16)12-7-5-4-6-8-12/h4-8,13-17H,9-11H2,1-3H3,(H,21,23)/t13-,14-,15-,16+,17+/m1/s1
InChIKeyZKLIBYXQIULDEE-MTSZKFMLSA-N
MW342.44 g/mol
LogP2.91
Rot. Bonds3

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

tert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 90019884) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID90019884
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nametert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C20H26N2O3/c1-20(2,3)25-19(24)22-11-13-9-15(13)17(22)18(23)21-16-10-14(16)12-7-5-4-6-8-12/h4-8,13-17H,9-11H2,1-3H3,(H,21,23)/t13-,14-,15-,16+,17+/m1/s1
InChIKeyZKLIBYXQIULDEE-MTSZKFMLSA-N
XLogP2.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 122533004
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate
CID 101207429
tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68899427
tert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 90019724
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl N-[2-(4-phenylphenyl)cyclopropyl]carbamate
CID 76800958
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
tert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70824654

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 90019884) is tert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is ZKLIBYXQIULDEE-MTSZKFMLSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-20(2,3)25-19(24)22-11-13-9-15(13)17(22)18(23)21-16-10-14(16)12-7-5-4-6-8-12/h4-8,13-17H,9-11H2,1-3H3,(H,21,23)/t13-,14-,15-,16+,17+/m1/s1.
What are the key properties of tert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 90019884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).