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

C27H28N2O4 — CID 139885591

IUPACtert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CN(OC(c2ccccc2)(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C27H28N2O4/c1-26(2,3)32-25(31)28-23-19-29(24(23)30)33-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3,(H,28,31)
InChIKeyYIFKIXQAGGANQR-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.65
Rot. Bonds6

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

tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate (PubChem CID 139885591) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate
PubChem CID139885591
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Nametert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CN(OC(c2ccccc2)(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C27H28N2O4/c1-26(2,3)32-25(31)28-23-19-29(24(23)30)33-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3,(H,28,31)
InChIKeyYIFKIXQAGGANQR-UHFFFAOYSA-N
XLogP4.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-3-phenylprop-2-enoate
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tert-butyl N-[(3S)-1-(methylamino)-2-oxoazetidin-3-yl]carbamate
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tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
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2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid
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tert-butyl N-[2-oxo-1-(1-phenyl-2-phenylmethoxyethyl)azetidin-3-yl]carbamate
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CID 11581988
tert-butyl N-[(3S,4S)-2-oxo-1-(2-phenylethyl)-4-propan-2-ylpyrrolidin-3-yl]carbamate
CID 67308091
(3S,5S)-3-amino-1-methyl-5-phenylpiperidin-2-one;tert-butyl N-(1-methyl-2-oxo-5-phenylpiperidin-3-yl)carbamate;tert-butyl N-[(3S,5S)-1-methyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane
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tert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate (CID 139885591) is tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate is CC(C)(C)OC(=O)NC1CN(OC(c2ccccc2)(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate?
The InChIKey is YIFKIXQAGGANQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-26(2,3)32-25(31)28-23-19-29(24(23)30)33-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate?
tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate has a molecular weight of 444.53 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate is sourced from PubChem (CID 139885591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).