tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate

C21H26N2O3 — CID 167461978

IUPACtert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CNC(=O)Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)26-20(25)23-13-16(14-23)12-22-19(24)11-15-8-9-17-6-4-5-7-18(17)10-15/h4-10,16H,11-14H2,1-3H3,(H,22,24)
InChIKeyVWVUTXMWFXXMHV-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate (PubChem CID 167461978) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate
PubChem CID167461978
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nametert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CNC(=O)Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)26-20(25)23-13-16(14-23)12-22-19(24)11-15-8-9-17-6-4-5-7-18(17)10-15/h4-10,16H,11-14H2,1-3H3,(H,22,24)
InChIKeyVWVUTXMWFXXMHV-UHFFFAOYSA-N
XLogP3.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2-naphthalen-2-ylacetyl)piperazine-1-carboxylate
CID 140993282
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate
CID 68756072
tert-butyl N-[4-[(2-naphthalen-2-ylacetyl)amino]butyl]carbamate
CID 19989025
N-[(3-hydroxycyclohexyl)methyl]-2-naphthalen-2-ylacetamide
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N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-naphthalen-2-ylacetamide
CID 51212134
N-[(4-methylmorpholin-2-yl)methyl]-2-naphthalen-2-ylacetamide
CID 49094018
tert-butyl 3-(2-naphthalen-2-ylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948961
tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 146460523
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate
CID 118373611
tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 171785762

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate (CID 167461978) is tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CNC(=O)Cc2ccc3ccccc3c2)C1.
What is the InChIKey of tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate?
The InChIKey is VWVUTXMWFXXMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2,3)26-20(25)23-13-16(14-23)12-22-19(24)11-15-8-9-17-6-4-5-7-18(17)10-15/h4-10,16H,11-14H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 167461978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).