methyl 2-[(S)-amino(cyclobutyl)methyl]benzoate

C13H17NO2 — CID 171230674

IUPACmethyl 2-[(S)-amino(cyclobutyl)methyl]benzoate
SMILESCOC(=O)c1ccccc1[C@@H](N)C1CCC1
InChIInChI=1S/C13H17NO2/c1-16-13(15)11-8-3-2-7-10(11)12(14)9-5-4-6-9/h2-3,7-9,12H,4-6,14H2,1H3/t12-/m0/s1
InChIKeyAIYZPPUEOOXDDD-LBPRGKRZSA-N
MW219.28 g/mol
LogP2.27
Rot. Bonds3

About methyl 2-[(S)-amino(cyclobutyl)methyl]benzoate

methyl 2-[(S)-amino(cyclobutyl)methyl]benzoate (PubChem CID 171230674) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 2-[(S)-amino(cyclobutyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(S)-amino(cyclobutyl)methyl]benzoate
PubChem CID171230674
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 2-[(S)-amino(cyclobutyl)methyl]benzoate
SMILESCOC(=O)c1ccccc1[C@@H](N)C1CCC1
InChIInChI=1S/C13H17NO2/c1-16-13(15)11-8-3-2-7-10(11)12(14)9-5-4-6-9/h2-3,7-9,12H,4-6,14H2,1H3/t12-/m0/s1
InChIKeyAIYZPPUEOOXDDD-LBPRGKRZSA-N
XLogP2.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(R)-amino(cyclopentyl)methyl]benzoate;hydrochloride
CID 171211078
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
CID 171211043
(R)-cyclopentyl-(2-methoxyphenyl)methanamine;hydrochloride
CID 171200457
methyl 4-[(R)-amino(cyclopentyl)methyl]benzoate
CID 171212684
methyl 2-(1-aminoprop-2-enyl)benzoate
CID 55273235
methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 4-[(R)-amino(cyclohexyl)methyl]benzoate
CID 171212686
2-[(S)-amino(cyclopentyl)methyl]phenol
CID 130665653
bis(2-methoxycarbonylphenyl)methylsulfanium
CID 18471242
methyl 3-[amino(cyclopentyl)methyl]benzoate
CID 105493090

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(S)-amino(cyclobutyl)methyl]benzoate?
The IUPAC name of methyl 2-[(S)-amino(cyclobutyl)methyl]benzoate (CID 171230674) is methyl 2-[(S)-amino(cyclobutyl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(S)-amino(cyclobutyl)methyl]benzoate?
The canonical SMILES for methyl 2-[(S)-amino(cyclobutyl)methyl]benzoate is COC(=O)c1ccccc1[C@@H](N)C1CCC1.
What is the InChIKey of methyl 2-[(S)-amino(cyclobutyl)methyl]benzoate?
The InChIKey is AIYZPPUEOOXDDD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO2/c1-16-13(15)11-8-3-2-7-10(11)12(14)9-5-4-6-9/h2-3,7-9,12H,4-6,14H2,1H3/t12-/m0/s1.
What are the key properties of methyl 2-[(S)-amino(cyclobutyl)methyl]benzoate?
methyl 2-[(S)-amino(cyclobutyl)methyl]benzoate has a molecular weight of 219.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(S)-amino(cyclobutyl)methyl]benzoate is sourced from PubChem (CID 171230674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).