tert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate

C23H37NO4 — CID 68638918

IUPACtert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate
SMILESC=CCC(O)C(Cc1c(C)cc(OC(C)(C)C)cc1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H37NO4/c1-10-11-20(25)19(24-21(26)28-23(7,8)9)14-18-15(2)12-17(13-16(18)3)27-22(4,5)6/h10,12-13,19-20,25H,1,11,14H2,2-9H3,(H,24,26)
InChIKeySXTNJHUSSPMCFZ-UHFFFAOYSA-N
MW391.55 g/mol
LogP4.85
Rot. Bonds7

About tert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate

tert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate (PubChem CID 68638918) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is tert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate
PubChem CID68638918
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Nametert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate
SMILESC=CCC(O)C(Cc1c(C)cc(OC(C)(C)C)cc1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H37NO4/c1-10-11-20(25)19(24-21(26)28-23(7,8)9)14-18-15(2)12-17(13-16(18)3)27-22(4,5)6/h10,12-13,19-20,25H,1,11,14H2,2-9H3,(H,24,26)
InChIKeySXTNJHUSSPMCFZ-UHFFFAOYSA-N
XLogP4.85
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.55
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate
CID 58868039
methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11760671
(E)-2-benzyl-9-[2,6-dimethyl-4-(2-methylpropoxy)phenyl]-3,7-dihydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]non-4-enoic acid
CID 163938139
(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 130420470
tert-butyl N-(3-hydroxy-1,1-diphenylhex-5-en-2-yl)carbamate
CID 19420331
3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate
CID 89204455
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid
CID 137332837
tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl(prop-2-enyl)amino]-1-phenylbutan-2-yl]carbamate;ethane
CID 91162775
tert-butyl N-(4-hydroxyhept-6-en-2-yl)carbamate
CID 541819
4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 58631279
4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 22147665

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate (CID 68638918) is tert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate is C=CCC(O)C(Cc1c(C)cc(OC(C)(C)C)cc1C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate?
The InChIKey is SXTNJHUSSPMCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4/c1-10-11-20(25)19(24-21(26)28-23(7,8)9)14-18-15(2)12-17(13-16(18)3)27-22(4,5)6/h10,12-13,19-20,25H,1,11,14H2,2-9H3,(H,24,26).
What are the key properties of tert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate?
tert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate has a molecular weight of 391.55 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate is sourced from PubChem (CID 68638918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).