tert-butyl N-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(4-fluorophenyl)hex-5-enyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate

C27H45FN2O3S — CID 58485255

IUPACtert-butyl N-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(4-fluorophenyl)hex-5-enyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
SMILESC=CC[C@](CCN(C(=O)OC(C)(C)C)[C@@H](C)C(C)(C)C)(N[S@](=O)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C27H45FN2O3S/c1-12-17-27(29-34(32)26(9,10)11,21-13-15-22(28)16-14-21)18-19-30(20(2)24(3,4)5)23(31)33-25(6,7)8/h12-16,20,29H,1,17-19H2,2-11H3/t20-,27+,34+/m0/s1
InChIKeyDONODTJAAAOEEV-IACQZWOGSA-N
MW496.73 g/mol
LogP6.71
Rot. Bonds9

About tert-butyl N-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(4-fluorophenyl)hex-5-enyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate

tert-butyl N-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(4-fluorophenyl)hex-5-enyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate (PubChem CID 58485255) has the molecular formula C27H45FN2O3S and a molecular weight of 496.73 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(4-fluorophenyl)hex-5-enyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(4-fluorophenyl)hex-5-enyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
PubChem CID58485255
Molecular FormulaC27H45FN2O3S
Molecular Weight496.73 g/mol
Exact Mass496.31
IUPAC Nametert-butyl N-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(4-fluorophenyl)hex-5-enyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
SMILESC=CC[C@](CCN(C(=O)OC(C)(C)C)[C@@H](C)C(C)(C)C)(N[S@](=O)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C27H45FN2O3S/c1-12-17-27(29-34(32)26(9,10)11,21-13-15-22(28)16-14-21)18-19-30(20(2)24(3,4)5)23(31)33-25(6,7)8/h12-16,20,29H,1,17-19H2,2-11H3/t20-,27+,34+/m0/s1
InChIKeyDONODTJAAAOEEV-IACQZWOGSA-N
XLogP6.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 49760830
Tert-butyl 4-benzyl-4-(tert-butylsulfinylamino)piperidine-1-carboxylate
CID 135010277
N-tert-butoxycarbonyl-N-(3-(4-fluorophenyl)-2,2-dioxo-2-thia-1-azaspiro[4.5]dec-3-en-4-ylmethyl)-N-ethylamine
CID 17973747
tert-butyl (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate
CID 58169856
1,1-dimethylethyl (2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-(2-propen-1-yl)-1-piperidinecarboxylate
CID 58169857
tert-butyl N-[3-[1-(3-fluorophenyl)ethylamino]propyl]-N-methylcarbamate
CID 68311924
tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 68871773
tert-butyl 4-[1-[[(R)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 68871775
tert-butyl N-ethyl-N-[1-[3-(4-fluorophenyl)-2,2-dioxo-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl]-2-phenylethyl]carbamate
CID 69274000
Tert-butyl 4-[1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 77573543
tert-Butyl 4-amino-4-(3-fluorophenyl)piperidine-1-carboxylate
CID 86276767
tert-butyl N-[(1R,2S)-1-[[(R)-tert-butylsulfinyl]amino]-1-(3-fluorophenyl)propan-2-yl]carbamate
CID 89666790

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(4-fluorophenyl)hex-5-enyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(4-fluorophenyl)hex-5-enyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate (CID 58485255) is tert-butyl N-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(4-fluorophenyl)hex-5-enyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(4-fluorophenyl)hex-5-enyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(4-fluorophenyl)hex-5-enyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate is C=CC[C@](CCN(C(=O)OC(C)(C)C)[C@@H](C)C(C)(C)C)(N[S@](=O)C(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(4-fluorophenyl)hex-5-enyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
The InChIKey is DONODTJAAAOEEV-IACQZWOGSA-N. The full InChI is InChI=1S/C27H45FN2O3S/c1-12-17-27(29-34(32)26(9,10)11,21-13-15-22(28)16-14-21)18-19-30(20(2)24(3,4)5)23(31)33-25(6,7)8/h12-16,20,29H,1,17-19H2,2-11H3/t20-,27+,34+/m0/s1.
What are the key properties of tert-butyl N-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(4-fluorophenyl)hex-5-enyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
tert-butyl N-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(4-fluorophenyl)hex-5-enyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate has a molecular weight of 496.73 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(4-fluorophenyl)hex-5-enyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 58485255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).