tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate

C18H23NO4 — CID 100990528

IUPACtert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1OC(=O)[C@H]2C[C@@H]12
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-14(9-11-7-5-4-6-8-11)15-12-10-13(12)16(20)22-15/h4-8,12-15H,9-10H2,1-3H3,(H,19,21)/t12-,13+,14+,15+/m1/s1
InChIKeyNEZLXEKPLTZKOF-QPSCCSFWSA-N
MW317.39 g/mol
LogP2.68
Rot. Bonds4

About tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate

tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate (PubChem CID 100990528) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate
PubChem CID100990528
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nametert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1OC(=O)[C@H]2C[C@@H]12
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-14(9-11-7-5-4-6-8-11)15-12-10-13(12)16(20)22-15/h4-8,12-15H,9-10H2,1-3H3,(H,19,21)/t12-,13+,14+,15+/m1/s1
InChIKeyNEZLXEKPLTZKOF-QPSCCSFWSA-N
XLogP2.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate
CID 11404452
tert-butyl N-[(1R)-1-(1,3-dioxolan-2-yl)-2-phenylethyl]carbamate
CID 170874039
tert-butyl N-[(1S)-1-[(2S)-4-oxoazetidin-2-yl]-2-phenylethyl]carbamate
CID 101130540
tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 169488047
ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate
CID 10970865
tert-butyl N-[(1S)-1-(4-methyl-5-oxo-2H-furan-2-yl)-2-phenylethyl]carbamate
CID 11507971
methyl 2-[(2R,3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]acetate
CID 15195007
tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate
CID 101251997
2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate
CID 10020730
tert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate
CID 54565524

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate (CID 100990528) is tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1OC(=O)[C@H]2C[C@@H]12.
What is the InChIKey of tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate?
The InChIKey is NEZLXEKPLTZKOF-QPSCCSFWSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-14(9-11-7-5-4-6-8-11)15-12-10-13(12)16(20)22-15/h4-8,12-15H,9-10H2,1-3H3,(H,19,21)/t12-,13+,14+,15+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate has a molecular weight of 317.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 100990528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).