methyl (2S)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propanoate

C14H25NO2 — CID 63021775

IUPACmethyl (2S)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C14H25NO2/c1-9(12(16)17-5)15-11-8-10-6-7-14(11,4)13(10,2)3/h9-11,15H,6-8H2,1-5H3/t9-,10?,11?,14?/m0/s1
InChIKeyFQFKZXPYRPPKCE-ICYBPSJXSA-N
MW239.36 g/mol
LogP2.35
Rot. Bonds3

About methyl (2S)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propanoate

methyl (2S)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propanoate (PubChem CID 63021775) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is methyl (2S)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propanoate
PubChem CID63021775
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Namemethyl (2S)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C14H25NO2/c1-9(12(16)17-5)15-11-8-10-6-7-14(11,4)13(10,2)3/h9-11,15H,6-8H2,1-5H3/t9-,10?,11?,14?/m0/s1
InChIKeyFQFKZXPYRPPKCE-ICYBPSJXSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propanoate (CID 63021775) is methyl (2S)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propanoate is COC(=O)[C@H](C)NC1CC2CCC1(C)C2(C)C.
What is the InChIKey of methyl (2S)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propanoate?
The InChIKey is FQFKZXPYRPPKCE-ICYBPSJXSA-N. The full InChI is InChI=1S/C14H25NO2/c1-9(12(16)17-5)15-11-8-10-6-7-14(11,4)13(10,2)3/h9-11,15H,6-8H2,1-5H3/t9-,10?,11?,14?/m0/s1.
What are the key properties of methyl (2S)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propanoate?
methyl (2S)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propanoate has a molecular weight of 239.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propanoate is sourced from PubChem (CID 63021775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).