tert-butyl N-[[4-[5-(3,3-dimethylbutanoyl)thiophen-2-yl]phenyl]methyl]carbamate

C22H29NO3S — CID 58495669

IUPACtert-butyl N-[[4-[5-(3,3-dimethylbutanoyl)thiophen-2-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)CC(=O)c1ccc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)s1
InChIInChI=1S/C22H29NO3S/c1-21(2,3)13-17(24)19-12-11-18(27-19)16-9-7-15(8-10-16)14-23-20(25)26-22(4,5)6/h7-12H,13-14H2,1-6H3,(H,23,25)
InChIKeyXWESTFKIIPPXMS-UHFFFAOYSA-N
MW387.55 g/mol
LogP6.06
Rot. Bonds5

About tert-butyl N-[[4-[5-(3,3-dimethylbutanoyl)thiophen-2-yl]phenyl]methyl]carbamate

tert-butyl N-[[4-[5-(3,3-dimethylbutanoyl)thiophen-2-yl]phenyl]methyl]carbamate (PubChem CID 58495669) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-(3,3-dimethylbutanoyl)thiophen-2-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[5-(3,3-dimethylbutanoyl)thiophen-2-yl]phenyl]methyl]carbamate
PubChem CID58495669
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Nametert-butyl N-[[4-[5-(3,3-dimethylbutanoyl)thiophen-2-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)CC(=O)c1ccc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)s1
InChIInChI=1S/C22H29NO3S/c1-21(2,3)13-17(24)19-12-11-18(27-19)16-9-7-15(8-10-16)14-23-20(25)26-22(4,5)6/h7-12H,13-14H2,1-6H3,(H,23,25)
InChIKeyXWESTFKIIPPXMS-UHFFFAOYSA-N
XLogP6.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate
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tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate
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tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
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tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate
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tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
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CID 164529549

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-(3,3-dimethylbutanoyl)thiophen-2-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[5-(3,3-dimethylbutanoyl)thiophen-2-yl]phenyl]methyl]carbamate (CID 58495669) is tert-butyl N-[[4-[5-(3,3-dimethylbutanoyl)thiophen-2-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[5-(3,3-dimethylbutanoyl)thiophen-2-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[5-(3,3-dimethylbutanoyl)thiophen-2-yl]phenyl]methyl]carbamate is CC(C)(C)CC(=O)c1ccc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)s1.
What is the InChIKey of tert-butyl N-[[4-[5-(3,3-dimethylbutanoyl)thiophen-2-yl]phenyl]methyl]carbamate?
The InChIKey is XWESTFKIIPPXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-21(2,3)13-17(24)19-12-11-18(27-19)16-9-7-15(8-10-16)14-23-20(25)26-22(4,5)6/h7-12H,13-14H2,1-6H3,(H,23,25).
What are the key properties of tert-butyl N-[[4-[5-(3,3-dimethylbutanoyl)thiophen-2-yl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[5-(3,3-dimethylbutanoyl)thiophen-2-yl]phenyl]methyl]carbamate has a molecular weight of 387.55 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[5-(3,3-dimethylbutanoyl)thiophen-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 58495669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).