ethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate

C16H23NO2 — CID 129391252

IUPACethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](N)C2CC(C)(C)C2)cc1
InChIInChI=1S/C16H23NO2/c1-4-19-15(18)12-7-5-11(6-8-12)14(17)13-9-16(2,3)10-13/h5-8,13-14H,4,9-10,17H2,1-3H3/t14-/m0/s1
InChIKeyYMLXNTWMJDCDKI-AWEZNQCLSA-N
MW261.36 g/mol
LogP3.30
Rot. Bonds4

About ethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate

ethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate (PubChem CID 129391252) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is ethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate
PubChem CID129391252
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Nameethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](N)C2CC(C)(C)C2)cc1
InChIInChI=1S/C16H23NO2/c1-4-19-15(18)12-7-5-11(6-8-12)14(17)13-9-16(2,3)10-13/h5-8,13-14H,4,9-10,17H2,1-3H3/t14-/m0/s1
InChIKeyYMLXNTWMJDCDKI-AWEZNQCLSA-N
XLogP3.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 71243734
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ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
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CID 22123819
ethyl 4-(1-hydroxybutyl)benzoate
CID 67981039
ethyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
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CID 57209566

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate?
The IUPAC name of ethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate (CID 129391252) is ethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate?
The canonical SMILES for ethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate is CCOC(=O)c1ccc([C@H](N)C2CC(C)(C)C2)cc1.
What is the InChIKey of ethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate?
The InChIKey is YMLXNTWMJDCDKI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-19-15(18)12-7-5-11(6-8-12)14(17)13-9-16(2,3)10-13/h5-8,13-14H,4,9-10,17H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate?
ethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate has a molecular weight of 261.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate is sourced from PubChem (CID 129391252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).