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

C17H32N2O2 — CID 129374762

IUPACethyl (2R)-3-amino-2-[(1R,2R,4S)-2-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCCOC(=O)[C@H](CN)[C@]1(N(C)C)C[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C17H32N2O2/c1-7-21-14(20)13(11-18)17(19(5)6)10-12-8-9-16(17,4)15(12,2)3/h12-13H,7-11,18H2,1-6H3/t12-,13-,16+,17+/m0/s1
InChIKeyQGGWEHAGQMESEH-WRFANHODSA-N
MW296.46 g/mol
LogP2.27
Rot. Bonds5

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

ethyl (2R)-3-amino-2-[(1R,2R,4S)-2-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate (PubChem CID 129374762) has the molecular formula C17H32N2O2 and a molecular weight of 296.46 g/mol. Its IUPAC name is ethyl (2R)-3-amino-2-[(1R,2R,4S)-2-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-amino-2-[(1R,2R,4S)-2-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate
PubChem CID129374762
Molecular FormulaC17H32N2O2
Molecular Weight296.46 g/mol
Exact Mass296.25
IUPAC Nameethyl (2R)-3-amino-2-[(1R,2R,4S)-2-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCCOC(=O)[C@H](CN)[C@]1(N(C)C)C[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C17H32N2O2/c1-7-21-14(20)13(11-18)17(19(5)6)10-12-8-9-16(17,4)15(12,2)3/h12-13H,7-11,18H2,1-6H3/t12-,13-,16+,17+/m0/s1
InChIKeyQGGWEHAGQMESEH-WRFANHODSA-N
XLogP2.27
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-amino-2-[(1R,2S,4R)-2-(diethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 129370275
ethyl (2R)-2-amino-2-[(1S,2R,4R)-1,7,7-trimethyl-2-morpholin-4-yl-2-bicyclo[2.2.1]heptanyl]acetate
CID 124747559
ethyl 2-amino-2-(1,7,7-trimethyl-2-pyrrolidin-1-yl-2-bicyclo[2.2.1]heptanyl)acetate
CID 102538577
2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-N,N-dimethylacetamide
CID 10466783
ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate
CID 124853315
1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-amine
CID 139833586
(1R,2R)-2-amino-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 164889496
1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
CID 25136841
(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate
CID 150437541
(1R,2R,4R)-2-[(1S)-2-(diethylamino)-1-hydroxyethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 11043803
(2R)-2-hydroxy-N,N-dimethyl-2-(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 70252297
(2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 141422375

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-amino-2-[(1R,2R,4S)-2-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate?
The IUPAC name of ethyl (2R)-3-amino-2-[(1R,2R,4S)-2-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate (CID 129374762) is ethyl (2R)-3-amino-2-[(1R,2R,4S)-2-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate.
What is the SMILES notation for ethyl (2R)-3-amino-2-[(1R,2R,4S)-2-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate?
The canonical SMILES for ethyl (2R)-3-amino-2-[(1R,2R,4S)-2-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate is CCOC(=O)[C@H](CN)[C@]1(N(C)C)C[C@@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of ethyl (2R)-3-amino-2-[(1R,2R,4S)-2-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate?
The InChIKey is QGGWEHAGQMESEH-WRFANHODSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-7-21-14(20)13(11-18)17(19(5)6)10-12-8-9-16(17,4)15(12,2)3/h12-13H,7-11,18H2,1-6H3/t12-,13-,16+,17+/m0/s1.
What are the key properties of ethyl (2R)-3-amino-2-[(1R,2R,4S)-2-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate?
ethyl (2R)-3-amino-2-[(1R,2R,4S)-2-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate has a molecular weight of 296.46 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-amino-2-[(1R,2R,4S)-2-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate is sourced from PubChem (CID 129374762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).