tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate

C17H26N2O3 — CID 69079007

IUPACtert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate
SMILESCOCc1cc(N)cc(CN(C(=O)OC(C)(C)C)C2CC2)c1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19(15-5-6-15)10-12-7-13(11-21-4)9-14(18)8-12/h7-9,15H,5-6,10-11,18H2,1-4H3
InChIKeyLXTXARFFJVDCSV-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate

tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate (PubChem CID 69079007) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate
PubChem CID69079007
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate
SMILESCOCc1cc(N)cc(CN(C(=O)OC(C)(C)C)C2CC2)c1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19(15-5-6-15)10-12-7-13(11-21-4)9-14(18)8-12/h7-9,15H,5-6,10-11,18H2,1-4H3
InChIKeyLXTXARFFJVDCSV-UHFFFAOYSA-N
XLogP3.31
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate (CID 69079007) is tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate is COCc1cc(N)cc(CN(C(=O)OC(C)(C)C)C2CC2)c1.
What is the InChIKey of tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate?
The InChIKey is LXTXARFFJVDCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19(15-5-6-15)10-12-7-13(11-21-4)9-14(18)8-12/h7-9,15H,5-6,10-11,18H2,1-4H3.
What are the key properties of tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate?
tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate has a molecular weight of 306.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 69079007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).