tert-butyl N-(1-oxo-3-trityloxypropan-2-yl)carbamate

C27H29NO4 — CID 58675520

IUPACtert-butyl N-(1-oxo-3-trityloxypropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO4/c1-26(2,3)32-25(30)28-24(19-29)20-31-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-19,24H,20H2,1-3H3,(H,28,30)
InChIKeyKDDJNRNUDDVHLR-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.09
Rot. Bonds8

About tert-butyl N-(1-oxo-3-trityloxypropan-2-yl)carbamate

tert-butyl N-(1-oxo-3-trityloxypropan-2-yl)carbamate (PubChem CID 58675520) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is tert-butyl N-(1-oxo-3-trityloxypropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-oxo-3-trityloxypropan-2-yl)carbamate
PubChem CID58675520
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Nametert-butyl N-(1-oxo-3-trityloxypropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO4/c1-26(2,3)32-25(30)28-24(19-29)20-31-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-19,24H,20H2,1-3H3,(H,28,30)
InChIKeyKDDJNRNUDDVHLR-UHFFFAOYSA-N
XLogP5.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-oxo-3-trityloxypropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-oxo-3-trityloxypropan-2-yl)carbamate (CID 58675520) is tert-butyl N-(1-oxo-3-trityloxypropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-oxo-3-trityloxypropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-oxo-3-trityloxypropan-2-yl)carbamate is CC(C)(C)OC(=O)NC(C=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-(1-oxo-3-trityloxypropan-2-yl)carbamate?
The InChIKey is KDDJNRNUDDVHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-26(2,3)32-25(30)28-24(19-29)20-31-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-19,24H,20H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl N-(1-oxo-3-trityloxypropan-2-yl)carbamate?
tert-butyl N-(1-oxo-3-trityloxypropan-2-yl)carbamate has a molecular weight of 431.53 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-oxo-3-trityloxypropan-2-yl)carbamate is sourced from PubChem (CID 58675520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).