tert-butyl N-[1-(4-chlorophenoxy)-3,3-dimethylpent-4-en-2-yl]carbamate

C18H26ClNO3 — CID 165340535

IUPACtert-butyl N-[1-(4-chlorophenoxy)-3,3-dimethylpent-4-en-2-yl]carbamate
SMILESC=CC(C)(C)C(COc1ccc(Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26ClNO3/c1-7-18(5,6)15(20-16(21)23-17(2,3)4)12-22-14-10-8-13(19)9-11-14/h7-11,15H,1,12H2,2-6H3,(H,20,21)
InChIKeyFFDVUBXOJZSSMB-UHFFFAOYSA-N
MW339.86 g/mol
LogP4.82
Rot. Bonds6

About tert-butyl N-[1-(4-chlorophenoxy)-3,3-dimethylpent-4-en-2-yl]carbamate

tert-butyl N-[1-(4-chlorophenoxy)-3,3-dimethylpent-4-en-2-yl]carbamate (PubChem CID 165340535) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chlorophenoxy)-3,3-dimethylpent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chlorophenoxy)-3,3-dimethylpent-4-en-2-yl]carbamate
PubChem CID165340535
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Nametert-butyl N-[1-(4-chlorophenoxy)-3,3-dimethylpent-4-en-2-yl]carbamate
SMILESC=CC(C)(C)C(COc1ccc(Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26ClNO3/c1-7-18(5,6)15(20-16(21)23-17(2,3)4)12-22-14-10-8-13(19)9-11-14/h7-11,15H,1,12H2,2-6H3,(H,20,21)
InChIKeyFFDVUBXOJZSSMB-UHFFFAOYSA-N
XLogP4.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 54.82
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 N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555
tert-butyl N-[(2R)-1-phenoxypropan-2-yl]carbamate
CID 10586857
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947
(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 137320625
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
tert-butyl N-(1,3-dihydroxy-3-methylpent-4-en-2-yl)carbamate
CID 86601015
tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate
CID 171548047
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-(methylamino)ethyl]carbamate
CID 139315043
(2S)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018794

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chlorophenoxy)-3,3-dimethylpent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-chlorophenoxy)-3,3-dimethylpent-4-en-2-yl]carbamate (CID 165340535) is tert-butyl N-[1-(4-chlorophenoxy)-3,3-dimethylpent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chlorophenoxy)-3,3-dimethylpent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-chlorophenoxy)-3,3-dimethylpent-4-en-2-yl]carbamate is C=CC(C)(C)C(COc1ccc(Cl)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4-chlorophenoxy)-3,3-dimethylpent-4-en-2-yl]carbamate?
The InChIKey is FFDVUBXOJZSSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO3/c1-7-18(5,6)15(20-16(21)23-17(2,3)4)12-22-14-10-8-13(19)9-11-14/h7-11,15H,1,12H2,2-6H3,(H,20,21).
What are the key properties of tert-butyl N-[1-(4-chlorophenoxy)-3,3-dimethylpent-4-en-2-yl]carbamate?
tert-butyl N-[1-(4-chlorophenoxy)-3,3-dimethylpent-4-en-2-yl]carbamate has a molecular weight of 339.86 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-chlorophenoxy)-3,3-dimethylpent-4-en-2-yl]carbamate is sourced from PubChem (CID 165340535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).