tert-butyl N-formyl-N-(1-trityloxybut-3-en-2-yl)carbamate

C29H31NO4 — CID 135085652

IUPACtert-butyl N-formyl-N-(1-trityloxybut-3-en-2-yl)carbamate
SMILESC=CC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C29H31NO4/c1-5-26(30(22-31)27(32)34-28(2,3)4)21-33-29(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h5-20,22,26H,1,21H2,2-4H3
InChIKeySEJPLVYJQXESBN-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.94
Rot. Bonds9

About tert-butyl N-formyl-N-(1-trityloxybut-3-en-2-yl)carbamate

tert-butyl N-formyl-N-(1-trityloxybut-3-en-2-yl)carbamate (PubChem CID 135085652) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is tert-butyl N-formyl-N-(1-trityloxybut-3-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-formyl-N-(1-trityloxybut-3-en-2-yl)carbamate
PubChem CID135085652
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Nametert-butyl N-formyl-N-(1-trityloxybut-3-en-2-yl)carbamate
SMILESC=CC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C29H31NO4/c1-5-26(30(22-31)27(32)34-28(2,3)4)21-33-29(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h5-20,22,26H,1,21H2,2-4H3
InChIKeySEJPLVYJQXESBN-UHFFFAOYSA-N
XLogP5.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-formyl-N-(1-trityloxybut-3-en-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate
CID 1101146
N,N,N-Triethyl-2-(triphenylmethoxy)ethan-1-aminium bromide
CID 58764
Triethylamine, 2-(triphenylmethoxy)-, hydrochloride
CID 3025300
pent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate
CID 10972236
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate
CID 14266444
(4S)-3-[(2S)-3-methyl-2-phenylmethoxybut-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893992
tert-butyl N-(1-oxo-3-trityloxypropan-2-yl)carbamate
CID 58675520
tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-N-methylcarbamate
CID 18986176
4-{2-[1,1-Bis(4-fluorophenyl)ethoxy]ethyl}-1-ethoxycarbonylpiperazine
CID 19370381
(5S)-3-(2-fluoroethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one
CID 89269703
ethyl 2-[(4S)-5,5-bis(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl]acetate
CID 126748529
tert-butyl N-[(E)-3-[(4-fluorophenyl)methoxy]-1-phenylpent-3-en-2-yl]-N-formylcarbamate
CID 137492055

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-formyl-N-(1-trityloxybut-3-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-formyl-N-(1-trityloxybut-3-en-2-yl)carbamate (CID 135085652) is tert-butyl N-formyl-N-(1-trityloxybut-3-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-formyl-N-(1-trityloxybut-3-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-formyl-N-(1-trityloxybut-3-en-2-yl)carbamate is C=CC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(C=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-formyl-N-(1-trityloxybut-3-en-2-yl)carbamate?
The InChIKey is SEJPLVYJQXESBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-5-26(30(22-31)27(32)34-28(2,3)4)21-33-29(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h5-20,22,26H,1,21H2,2-4H3.
What are the key properties of tert-butyl N-formyl-N-(1-trityloxybut-3-en-2-yl)carbamate?
tert-butyl N-formyl-N-(1-trityloxybut-3-en-2-yl)carbamate has a molecular weight of 457.57 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-formyl-N-(1-trityloxybut-3-en-2-yl)carbamate is sourced from PubChem (CID 135085652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).