tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate

C18H25NO3 — CID 71726823

IUPACtert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate
SMILESC=CCc1cccc(C[C@H](NC(=O)OC(C)(C)C)[C@H]2CO2)c1
InChIInChI=1S/C18H25NO3/c1-5-7-13-8-6-9-14(10-13)11-15(16-12-21-16)19-17(20)22-18(2,3)4/h5-6,8-10,15-16H,1,7,11-12H2,2-4H3,(H,19,20)/t15-,16+/m0/s1
InChIKeyRSERGBLOVNIRIB-JKSUJKDBSA-N
MW303.40 g/mol
LogP3.25
Rot. Bonds6

About tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate (PubChem CID 71726823) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate
PubChem CID71726823
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate
SMILESC=CCc1cccc(C[C@H](NC(=O)OC(C)(C)C)[C@H]2CO2)c1
InChIInChI=1S/C18H25NO3/c1-5-7-13-8-6-9-14(10-13)11-15(16-12-21-16)19-17(20)22-18(2,3)4/h5-6,8-10,15-16H,1,7,11-12H2,2-4H3,(H,19,20)/t15-,16+/m0/s1
InChIKeyRSERGBLOVNIRIB-JKSUJKDBSA-N
XLogP3.25
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 89063581
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
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-pyridin-4-ylethyl]carbamate
CID 10587696
tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 91580444
tert-butyl N-[2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 18975740
tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 53398478
tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 58909332
tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 71463935
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 157457413
tert-butyl N-[(1S)-2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 91566778
3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane
CID 159011761

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate (CID 71726823) is tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate is C=CCc1cccc(C[C@H](NC(=O)OC(C)(C)C)[C@H]2CO2)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate?
The InChIKey is RSERGBLOVNIRIB-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H25NO3/c1-5-7-13-8-6-9-14(10-13)11-15(16-12-21-16)19-17(20)22-18(2,3)4/h5-6,8-10,15-16H,1,7,11-12H2,2-4H3,(H,19,20)/t15-,16+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate has a molecular weight of 303.40 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate is sourced from PubChem (CID 71726823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).