tert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate

C19H27N3O3 — CID 68555328

IUPACtert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CCCC(C(=O)Nc3ccccc3N)(C1)C2
InChIInChI=1S/C19H27N3O3/c1-17(2,3)25-16(24)22-19-10-6-9-18(11-19,12-19)15(23)21-14-8-5-4-7-13(14)20/h4-5,7-8H,6,9-12,20H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyJSKBLDKNSYPVKL-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate

tert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate (PubChem CID 68555328) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate
PubChem CID68555328
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nametert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CCCC(C(=O)Nc3ccccc3N)(C1)C2
InChIInChI=1S/C19H27N3O3/c1-17(2,3)25-16(24)22-19-10-6-9-18(11-19,12-19)15(23)21-14-8-5-4-7-13(14)20/h4-5,7-8H,6,9-12,20H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyJSKBLDKNSYPVKL-UHFFFAOYSA-N
XLogP3.43
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 123872948
tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate
CID 159167301
4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.1.1]hexane-1-carboxylic acid
CID 25324806
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
CID 162109745
tert-butyl N-[(1R,5S)-5-amino-1-bicyclo[3.2.1]octanyl]carbamate
CID 95396658
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate
CID 134843665
tert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate
CID 10641332
tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate
CID 129052010
tert-butyl N-[1-(phenylcarbamoylcarbamoyl)cyclobutyl]carbamate
CID 70294522
tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate
CID 162387350
tert-butyl N-(2-amino-6-fluorophenyl)carbamate
CID 10082408

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate (CID 68555328) is tert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate is CC(C)(C)OC(=O)NC12CCCC(C(=O)Nc3ccccc3N)(C1)C2.
What is the InChIKey of tert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate?
The InChIKey is JSKBLDKNSYPVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-17(2,3)25-16(24)22-19-10-6-9-18(11-19,12-19)15(23)21-14-8-5-4-7-13(14)20/h4-5,7-8H,6,9-12,20H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate?
tert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate has a molecular weight of 345.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate is sourced from PubChem (CID 68555328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).