tert-butyl N-[(2-amino-2-oxoethyl)-benzylamino]carbamate

C14H21N3O3 — CID 11536447

IUPACtert-butyl N-[(2-amino-2-oxoethyl)-benzylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(CC(N)=O)Cc1ccccc1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-17(10-12(15)18)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H2,15,18)(H,16,19)
InChIKeyBNELSJZWZJKGEC-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.41
Rot. Bonds5

About tert-butyl N-[(2-amino-2-oxoethyl)-benzylamino]carbamate

tert-butyl N-[(2-amino-2-oxoethyl)-benzylamino]carbamate (PubChem CID 11536447) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl N-[(2-amino-2-oxoethyl)-benzylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-amino-2-oxoethyl)-benzylamino]carbamate
PubChem CID11536447
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl N-[(2-amino-2-oxoethyl)-benzylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(CC(N)=O)Cc1ccccc1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-17(10-12(15)18)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H2,15,18)(H,16,19)
InChIKeyBNELSJZWZJKGEC-UHFFFAOYSA-N
XLogP1.41
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-amino-2-oxoethyl)-benzylamino]carbamate?
The IUPAC name of tert-butyl N-[(2-amino-2-oxoethyl)-benzylamino]carbamate (CID 11536447) is tert-butyl N-[(2-amino-2-oxoethyl)-benzylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-amino-2-oxoethyl)-benzylamino]carbamate?
The canonical SMILES for tert-butyl N-[(2-amino-2-oxoethyl)-benzylamino]carbamate is CC(C)(C)OC(=O)NN(CC(N)=O)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2-amino-2-oxoethyl)-benzylamino]carbamate?
The InChIKey is BNELSJZWZJKGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-17(10-12(15)18)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H2,15,18)(H,16,19).
What are the key properties of tert-butyl N-[(2-amino-2-oxoethyl)-benzylamino]carbamate?
tert-butyl N-[(2-amino-2-oxoethyl)-benzylamino]carbamate has a molecular weight of 279.34 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-amino-2-oxoethyl)-benzylamino]carbamate is sourced from PubChem (CID 11536447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).