tert-butyl N-[(E)-but-2-enoyl]-N-[(2R)-1-trityloxybut-3-en-2-yl]carbamate

C32H35NO4 — CID 71817041

IUPACtert-butyl N-[(E)-but-2-enoyl]-N-[(2R)-1-trityloxybut-3-en-2-yl]carbamate
SMILESC=C[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(C(=O)/C=C/C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H35NO4/c1-6-17-29(34)33(30(35)37-31(3,4)5)28(7-2)24-36-32(25-18-11-8-12-19-25,26-20-13-9-14-21-26)27-22-15-10-16-23-27/h6-23,28H,2,24H2,1,3-5H3/b17-6+/t28-/m1/s1
InChIKeyGYLQWOLINNAOES-IDHZXDDJSA-N
MW497.64 g/mol
LogP6.89
Rot. Bonds9

About tert-butyl N-[(E)-but-2-enoyl]-N-[(2R)-1-trityloxybut-3-en-2-yl]carbamate

tert-butyl N-[(E)-but-2-enoyl]-N-[(2R)-1-trityloxybut-3-en-2-yl]carbamate (PubChem CID 71817041) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl N-[(E)-but-2-enoyl]-N-[(2R)-1-trityloxybut-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-but-2-enoyl]-N-[(2R)-1-trityloxybut-3-en-2-yl]carbamate
PubChem CID71817041
Molecular FormulaC32H35NO4
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC Nametert-butyl N-[(E)-but-2-enoyl]-N-[(2R)-1-trityloxybut-3-en-2-yl]carbamate
SMILESC=C[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(C(=O)/C=C/C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H35NO4/c1-6-17-29(34)33(30(35)37-31(3,4)5)28(7-2)24-36-32(25-18-11-8-12-19-25,26-20-13-9-14-21-26)27-22-15-10-16-23-27/h6-23,28H,2,24H2,1,3-5H3/b17-6+/t28-/m1/s1
InChIKeyGYLQWOLINNAOES-IDHZXDDJSA-N
XLogP6.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(5S)-1-[(E)-but-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 9979851
pent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate
CID 10972236
tert-butyl (2S)-2-benzyl-3-[(2-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate
CID 137492053
tert-butyl (2S)-2-benzyl-3-[(4-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate
CID 137492056
tert-butyl (2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-5-oxo-2H-pyrrole-1-carboxylate
CID 137492099
N,N-diethyl-1-trityloxybut-3-en-2-amine;hydrochloride
CID 54598889
tert-butyl (5S)-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11144938
methyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate
CID 10885174
(5S)-1-[(E)-hept-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 10994288
(4R,5S)-4-methyl-5-phenyl-3-[(Z)-5-phenylmethoxypent-2-enoyl]-1,3-oxazolidin-2-one
CID 11079051
tert-butyl (2S)-2-(trityloxymethyl)-2,3-dihydropyrrole-1-carboxylate
CID 11166606
methyl (2S)-2-(trityloxymethyl)-2,3-dihydropyrrole-1-carboxylate
CID 11811439

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-but-2-enoyl]-N-[(2R)-1-trityloxybut-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-but-2-enoyl]-N-[(2R)-1-trityloxybut-3-en-2-yl]carbamate (CID 71817041) is tert-butyl N-[(E)-but-2-enoyl]-N-[(2R)-1-trityloxybut-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-but-2-enoyl]-N-[(2R)-1-trityloxybut-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-but-2-enoyl]-N-[(2R)-1-trityloxybut-3-en-2-yl]carbamate is C=C[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(C(=O)/C=C/C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-but-2-enoyl]-N-[(2R)-1-trityloxybut-3-en-2-yl]carbamate?
The InChIKey is GYLQWOLINNAOES-IDHZXDDJSA-N. The full InChI is InChI=1S/C32H35NO4/c1-6-17-29(34)33(30(35)37-31(3,4)5)28(7-2)24-36-32(25-18-11-8-12-19-25,26-20-13-9-14-21-26)27-22-15-10-16-23-27/h6-23,28H,2,24H2,1,3-5H3/b17-6+/t28-/m1/s1.
What are the key properties of tert-butyl N-[(E)-but-2-enoyl]-N-[(2R)-1-trityloxybut-3-en-2-yl]carbamate?
tert-butyl N-[(E)-but-2-enoyl]-N-[(2R)-1-trityloxybut-3-en-2-yl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-but-2-enoyl]-N-[(2R)-1-trityloxybut-3-en-2-yl]carbamate is sourced from PubChem (CID 71817041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).