tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate

C18H28N2O3 — CID 178067850

IUPACtert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate
SMILESCCC(C)(C)C(=O)N(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-7-18(5,6)15(21)20(13-14-11-9-8-10-12-14)19-16(22)23-17(2,3)4/h8-12H,7,13H2,1-6H3,(H,19,22)
InChIKeyAASMCWJCBUABQO-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate

tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate (PubChem CID 178067850) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate
PubChem CID178067850
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate
SMILESCCC(C)(C)C(=O)N(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-7-18(5,6)15(21)20(13-14-11-9-8-10-12-14)19-16(22)23-17(2,3)4/h8-12H,7,13H2,1-6H3,(H,19,22)
InChIKeyAASMCWJCBUABQO-UHFFFAOYSA-N
XLogP3.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid
CID 18651118
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380
N-benzyl-2,2-dimethylbutanehydrazide
CID 178067841
tert-butyl N-[[2-[benzyl-[(2-bromoacetyl)amino]amino]-2-oxoethyl]-propylamino]carbamate
CID 142215965
tert-butyl N-[[2-[benzyl(methylamino)amino]-2-oxoethyl]-(2-methylpropyl)amino]carbamate
CID 142216016
methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate
CID 122395708
tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate
CID 162421351
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
CID 10617974
benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid
CID 156714198
tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
tert-butyl N-[ethylcarbamoyl(naphthalen-2-ylmethyl)amino]carbamate
CID 59015897
tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate
CID 122213267

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate?
The IUPAC name of tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate (CID 178067850) is tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate is CCC(C)(C)C(=O)N(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate?
The InChIKey is AASMCWJCBUABQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-7-18(5,6)15(21)20(13-14-11-9-8-10-12-14)19-16(22)23-17(2,3)4/h8-12H,7,13H2,1-6H3,(H,19,22).
What are the key properties of tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate?
tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate has a molecular weight of 320.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate is sourced from PubChem (CID 178067850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).