tert-butyl 2-[6-[4-[[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hex-5-ynoxy]acetate

C34H41BrN2O5 — CID 167417477

IUPACtert-butyl 2-[6-[4-[[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hex-5-ynoxy]acetate
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(C#CCCCCOCC(=O)OC(C)(C)C)cc3)C2(C)C)cc1Br
InChIInChI=1S/C34H41BrN2O5/c1-32(2,3)42-28(38)22-40-20-12-10-9-11-13-23-14-16-24(17-15-23)29(39)37-30-33(4,5)31(34(30,6)7)41-25-18-19-27(36-8)26(35)21-25/h14-19,21,30-31H,9-10,12,20,22H2,1-7H3,(H,37,39)
InChIKeyPAKRWOYPRTVESJ-UHFFFAOYSA-N
MW637.61 g/mol
LogP7.49
Rot. Bonds10

About tert-butyl 2-[6-[4-[[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hex-5-ynoxy]acetate

tert-butyl 2-[6-[4-[[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hex-5-ynoxy]acetate (PubChem CID 167417477) has the molecular formula C34H41BrN2O5 and a molecular weight of 637.61 g/mol. Its IUPAC name is tert-butyl 2-[6-[4-[[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hex-5-ynoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[4-[[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hex-5-ynoxy]acetate
PubChem CID167417477
Molecular FormulaC34H41BrN2O5
Molecular Weight637.61 g/mol
Exact Mass636.22
IUPAC Nametert-butyl 2-[6-[4-[[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hex-5-ynoxy]acetate
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(C#CCCCCOCC(=O)OC(C)(C)C)cc3)C2(C)C)cc1Br
InChIInChI=1S/C34H41BrN2O5/c1-32(2,3)42-28(38)22-40-20-12-10-9-11-13-23-14-16-24(17-15-23)29(39)37-30-33(4,5)31(34(30,6)7)41-25-18-19-27(36-8)26(35)21-25/h14-19,21,30-31H,9-10,12,20,22H2,1-7H3,(H,37,39)
InChIKeyPAKRWOYPRTVESJ-UHFFFAOYSA-N
XLogP7.49
TPSA78.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.61
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,2,2-trifluoroacetamide
CID 167417809
tert-butyl 2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxo-3a,7a-dihydroisoindol-5-yl]pent-4-ynoxy]acetate
CID 167417343
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide
CID 170666610
tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 140860675
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide
CID 170513653
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide
CID 170513934
tert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate
CID 153467052
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-propan-2-ylpyridine-3-carboxamide
CID 153454114
tert-butyl 4-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]piperidin-1-yl]piperidine-1-carboxylate
CID 134413861
tert-butyl 4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 162688902
(2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 122429165
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-2-[2-[2-[2-[2-[2-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 140770693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[4-[[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hex-5-ynoxy]acetate?
The IUPAC name of tert-butyl 2-[6-[4-[[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hex-5-ynoxy]acetate (CID 167417477) is tert-butyl 2-[6-[4-[[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hex-5-ynoxy]acetate.
What is the SMILES notation for tert-butyl 2-[6-[4-[[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hex-5-ynoxy]acetate?
The canonical SMILES for tert-butyl 2-[6-[4-[[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hex-5-ynoxy]acetate is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(C#CCCCCOCC(=O)OC(C)(C)C)cc3)C2(C)C)cc1Br.
What is the InChIKey of tert-butyl 2-[6-[4-[[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hex-5-ynoxy]acetate?
The InChIKey is PAKRWOYPRTVESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41BrN2O5/c1-32(2,3)42-28(38)22-40-20-12-10-9-11-13-23-14-16-24(17-15-23)29(39)37-30-33(4,5)31(34(30,6)7)41-25-18-19-27(36-8)26(35)21-25/h14-19,21,30-31H,9-10,12,20,22H2,1-7H3,(H,37,39).
What are the key properties of tert-butyl 2-[6-[4-[[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hex-5-ynoxy]acetate?
tert-butyl 2-[6-[4-[[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hex-5-ynoxy]acetate has a molecular weight of 637.61 g/mol, XLogP of 7.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[4-[[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hex-5-ynoxy]acetate is sourced from PubChem (CID 167417477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).