tert-butyl N-[(C-benzyl-N-cyclopentylcarbonimidoyl)amino]carbamate

C18H27N3O2 — CID 50998914

IUPACtert-butyl N-[(C-benzyl-N-cyclopentylcarbonimidoyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NN/C(Cc1ccccc1)=N\C1CCCC1
InChIInChI=1S/C18H27N3O2/c1-18(2,3)23-17(22)21-20-16(19-15-11-7-8-12-15)13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyFTUYJXGLXGMEGL-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl N-[(C-benzyl-N-cyclopentylcarbonimidoyl)amino]carbamate

tert-butyl N-[(C-benzyl-N-cyclopentylcarbonimidoyl)amino]carbamate (PubChem CID 50998914) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl N-[(C-benzyl-N-cyclopentylcarbonimidoyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(C-benzyl-N-cyclopentylcarbonimidoyl)amino]carbamate
PubChem CID50998914
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nametert-butyl N-[(C-benzyl-N-cyclopentylcarbonimidoyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NN/C(Cc1ccccc1)=N\C1CCCC1
InChIInChI=1S/C18H27N3O2/c1-18(2,3)23-17(22)21-20-16(19-15-11-7-8-12-15)13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyFTUYJXGLXGMEGL-UHFFFAOYSA-N
XLogP3.60
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(C-benzyl-N-cyclopentylcarbonimidoyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(C-benzyl-N-cyclopentylcarbonimidoyl)amino]carbamate (CID 50998914) is tert-butyl N-[(C-benzyl-N-cyclopentylcarbonimidoyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(C-benzyl-N-cyclopentylcarbonimidoyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(C-benzyl-N-cyclopentylcarbonimidoyl)amino]carbamate is CC(C)(C)OC(=O)NN/C(Cc1ccccc1)=N\C1CCCC1.
What is the InChIKey of tert-butyl N-[(C-benzyl-N-cyclopentylcarbonimidoyl)amino]carbamate?
The InChIKey is FTUYJXGLXGMEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-18(2,3)23-17(22)21-20-16(19-15-11-7-8-12-15)13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of tert-butyl N-[(C-benzyl-N-cyclopentylcarbonimidoyl)amino]carbamate?
tert-butyl N-[(C-benzyl-N-cyclopentylcarbonimidoyl)amino]carbamate has a molecular weight of 317.43 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(C-benzyl-N-cyclopentylcarbonimidoyl)amino]carbamate is sourced from PubChem (CID 50998914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).