tert-butyl 3,3-diamino-3-phenylmethoxypropanoate

C14H22N2O3 — CID 174431834

IUPACtert-butyl 3,3-diamino-3-phenylmethoxypropanoate
SMILESCC(C)(C)OC(=O)CC(N)(N)OCc1ccccc1
InChIInChI=1S/C14H22N2O3/c1-13(2,3)19-12(17)9-14(15,16)18-10-11-7-5-4-6-8-11/h4-8H,9-10,15-16H2,1-3H3
InChIKeyWXHOOQSAWLWAHQ-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.51
Rot. Bonds5

About tert-butyl 3,3-diamino-3-phenylmethoxypropanoate

tert-butyl 3,3-diamino-3-phenylmethoxypropanoate (PubChem CID 174431834) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl 3,3-diamino-3-phenylmethoxypropanoate.

Molecular Properties

Compound Nametert-butyl 3,3-diamino-3-phenylmethoxypropanoate
PubChem CID174431834
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nametert-butyl 3,3-diamino-3-phenylmethoxypropanoate
SMILESCC(C)(C)OC(=O)CC(N)(N)OCc1ccccc1
InChIInChI=1S/C14H22N2O3/c1-13(2,3)19-12(17)9-14(15,16)18-10-11-7-5-4-6-8-11/h4-8H,9-10,15-16H2,1-3H3
InChIKeyWXHOOQSAWLWAHQ-UHFFFAOYSA-N
XLogP1.51
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 3,3-diamino-3-phenylmethoxypropanoate with MolForge

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

Launch Full Analysis

Related Compounds

2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 170438591
1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate
CID 167414783
4-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-phenylmethoxybutane-1,1,4-tricarboxylate
CID 67553066
tert-butyl 2-(2-phenylmethoxycarbonylhydrazinyl)acetate
CID 14182511
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
benzyl carbamate;tert-butyl 3-fluoropropanoate
CID 142900650
benzyl 3,3,4-trimethylpentanoate
CID 162413973
1,1-bis(phenylmethoxy)ethyl propanoate
CID 91309948
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 140575270

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-diamino-3-phenylmethoxypropanoate?
The IUPAC name of tert-butyl 3,3-diamino-3-phenylmethoxypropanoate (CID 174431834) is tert-butyl 3,3-diamino-3-phenylmethoxypropanoate.
What is the SMILES notation for tert-butyl 3,3-diamino-3-phenylmethoxypropanoate?
The canonical SMILES for tert-butyl 3,3-diamino-3-phenylmethoxypropanoate is CC(C)(C)OC(=O)CC(N)(N)OCc1ccccc1.
What is the InChIKey of tert-butyl 3,3-diamino-3-phenylmethoxypropanoate?
The InChIKey is WXHOOQSAWLWAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-13(2,3)19-12(17)9-14(15,16)18-10-11-7-5-4-6-8-11/h4-8H,9-10,15-16H2,1-3H3.
What are the key properties of tert-butyl 3,3-diamino-3-phenylmethoxypropanoate?
tert-butyl 3,3-diamino-3-phenylmethoxypropanoate has a molecular weight of 266.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-diamino-3-phenylmethoxypropanoate is sourced from PubChem (CID 174431834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).