tert-butyl formate;trans-(1R,2S)-N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine

C18H28N2O2 — CID 174838718

IUPACtert-butyl formate;trans-(1R,2S)-N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine
SMILESCC(C)(C)OC=O.c1ccc([C@@H]2C[C@H]2NCC2CNC2)cc1
InChIInChI=1S/C13H18N2.C5H10O2/c1-2-4-11(5-3-1)12-6-13(12)15-9-10-7-14-8-10;1-5(2,3)7-4-6/h1-5,10,12-15H,6-9H2;4H,1-3H3/t12-,13+;/m0./s1
InChIKeyNKTOAVCPMCSSIX-JHEYCYPBSA-N
MW304.43 g/mol
LogP2.31
Rot. Bonds5

About tert-butyl formate;trans-(1R,2S)-N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine

tert-butyl formate;trans-(1R,2S)-N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine (PubChem CID 174838718) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl formate;trans-(1R,2S)-N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine.

Molecular Properties

Compound Nametert-butyl formate;trans-(1R,2S)-N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine
PubChem CID174838718
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl formate;trans-(1R,2S)-N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine
SMILESCC(C)(C)OC=O.c1ccc([C@@H]2C[C@H]2NCC2CNC2)cc1
InChIInChI=1S/C13H18N2.C5H10O2/c1-2-4-11(5-3-1)12-6-13(12)15-9-10-7-14-8-10;1-5(2,3)7-4-6/h1-5,10,12-15H,6-9H2;4H,1-3H3/t12-,13+;/m0./s1
InChIKeyNKTOAVCPMCSSIX-JHEYCYPBSA-N
XLogP2.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;trans-(1R,2S)-N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine?
The IUPAC name of tert-butyl formate;trans-(1R,2S)-N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine (CID 174838718) is tert-butyl formate;trans-(1R,2S)-N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine.
What is the SMILES notation for tert-butyl formate;trans-(1R,2S)-N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine?
The canonical SMILES for tert-butyl formate;trans-(1R,2S)-N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine is CC(C)(C)OC=O.c1ccc([C@@H]2C[C@H]2NCC2CNC2)cc1.
What is the InChIKey of tert-butyl formate;trans-(1R,2S)-N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine?
The InChIKey is NKTOAVCPMCSSIX-JHEYCYPBSA-N. The full InChI is InChI=1S/C13H18N2.C5H10O2/c1-2-4-11(5-3-1)12-6-13(12)15-9-10-7-14-8-10;1-5(2,3)7-4-6/h1-5,10,12-15H,6-9H2;4H,1-3H3/t12-,13+;/m0./s1.
What are the key properties of tert-butyl formate;trans-(1R,2S)-N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine?
tert-butyl formate;trans-(1R,2S)-N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine has a molecular weight of 304.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;trans-(1R,2S)-N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine is sourced from PubChem (CID 174838718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).