methyl 3-amino-1-phenylcyclobutane-1-carboxylate

C12H15NO2 — CID 115023992

IUPACmethyl 3-amino-1-phenylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CC(N)C1
InChIInChI=1S/C12H15NO2/c1-15-11(14)12(7-10(13)8-12)9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3
InChIKeyCFVSIHRDYVWSMA-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.22
Rot. Bonds2

About methyl 3-amino-1-phenylcyclobutane-1-carboxylate

methyl 3-amino-1-phenylcyclobutane-1-carboxylate (PubChem CID 115023992) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 3-amino-1-phenylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-phenylcyclobutane-1-carboxylate
PubChem CID115023992
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 3-amino-1-phenylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CC(N)C1
InChIInChI=1S/C12H15NO2/c1-15-11(14)12(7-10(13)8-12)9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3
InChIKeyCFVSIHRDYVWSMA-UHFFFAOYSA-N
XLogP1.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-phenylcyclobutane-1-carboxylate?
The IUPAC name of methyl 3-amino-1-phenylcyclobutane-1-carboxylate (CID 115023992) is methyl 3-amino-1-phenylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-amino-1-phenylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-amino-1-phenylcyclobutane-1-carboxylate is COC(=O)C1(c2ccccc2)CC(N)C1.
What is the InChIKey of methyl 3-amino-1-phenylcyclobutane-1-carboxylate?
The InChIKey is CFVSIHRDYVWSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-15-11(14)12(7-10(13)8-12)9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3.
What are the key properties of methyl 3-amino-1-phenylcyclobutane-1-carboxylate?
methyl 3-amino-1-phenylcyclobutane-1-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-phenylcyclobutane-1-carboxylate is sourced from PubChem (CID 115023992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).