ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate

C15H27NO2 — CID 124853315

IUPACethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCCOC(=O)[C@H](CN)[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H27NO2/c1-5-18-13(17)11(9-16)12-8-10-6-7-15(12,4)14(10,2)3/h10-12H,5-9,16H2,1-4H3/t10-,11-,12+,15-/m1/s1
InChIKeyMHWVLKHJFWLYSC-MCYUEQNJSA-N
MW253.39 g/mol
LogP2.59
Rot. Bonds4

About ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate

ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate (PubChem CID 124853315) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate
PubChem CID124853315
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Nameethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCCOC(=O)[C@H](CN)[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H27NO2/c1-5-18-13(17)11(9-16)12-8-10-6-7-15(12,4)14(10,2)3/h10-12H,5-9,16H2,1-4H3/t10-,11-,12+,15-/m1/s1
InChIKeyMHWVLKHJFWLYSC-MCYUEQNJSA-N
XLogP2.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate with MolForge

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Related Compounds

2-chloro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid
CID 22159025
2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 146004628
1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-1-ol
CID 174614678
(2S)-2-amino-2-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 124853781
2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 175145276
3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid
CID 118599700
(1R)-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanamine
CID 127035578
(1R)-1-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanamine
CID 129408851
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminopentanoate
CID 107565787
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-4-amino-2-hydroxybutanoate
CID 114007057
2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 21133596
ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate
CID 98076218

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate?
The IUPAC name of ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate (CID 124853315) is ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate.
What is the SMILES notation for ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate?
The canonical SMILES for ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate is CCOC(=O)[C@H](CN)[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate?
The InChIKey is MHWVLKHJFWLYSC-MCYUEQNJSA-N. The full InChI is InChI=1S/C15H27NO2/c1-5-18-13(17)11(9-16)12-8-10-6-7-15(12,4)14(10,2)3/h10-12H,5-9,16H2,1-4H3/t10-,11-,12+,15-/m1/s1.
What are the key properties of ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate?
ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate has a molecular weight of 253.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate is sourced from PubChem (CID 124853315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).