ethyl (2S)-3-[[(1S,5R)-8-oxobicyclo[3.2.1]octane-3-carbonyl]amino]-2-phenylpropanoate

C20H25NO4 — CID 99815804

IUPACethyl (2S)-3-[[(1S,5R)-8-oxobicyclo[3.2.1]octane-3-carbonyl]amino]-2-phenylpropanoate
SMILESCCOC(=O)[C@H](CNC(=O)C1C[C@H]2CC[C@@H](C1)C2=O)c1ccccc1
InChIInChI=1S/C20H25NO4/c1-2-25-20(24)17(13-6-4-3-5-7-13)12-21-19(23)16-10-14-8-9-15(11-16)18(14)22/h3-7,14-17H,2,8-12H2,1H3,(H,21,23)/t14-,15+,16?,17-/m1/s1
InChIKeyPFXOTSKNGJGERW-FCLJQHQZSA-N
MW343.42 g/mol
LogP2.45
Rot. Bonds6

About ethyl (2S)-3-[[(1S,5R)-8-oxobicyclo[3.2.1]octane-3-carbonyl]amino]-2-phenylpropanoate

ethyl (2S)-3-[[(1S,5R)-8-oxobicyclo[3.2.1]octane-3-carbonyl]amino]-2-phenylpropanoate (PubChem CID 99815804) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is ethyl (2S)-3-[[(1S,5R)-8-oxobicyclo[3.2.1]octane-3-carbonyl]amino]-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[[(1S,5R)-8-oxobicyclo[3.2.1]octane-3-carbonyl]amino]-2-phenylpropanoate
PubChem CID99815804
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Nameethyl (2S)-3-[[(1S,5R)-8-oxobicyclo[3.2.1]octane-3-carbonyl]amino]-2-phenylpropanoate
SMILESCCOC(=O)[C@H](CNC(=O)C1C[C@H]2CC[C@@H](C1)C2=O)c1ccccc1
InChIInChI=1S/C20H25NO4/c1-2-25-20(24)17(13-6-4-3-5-7-13)12-21-19(23)16-10-14-8-9-15(11-16)18(14)22/h3-7,14-17H,2,8-12H2,1H3,(H,21,23)/t14-,15+,16?,17-/m1/s1
InChIKeyPFXOTSKNGJGERW-FCLJQHQZSA-N
XLogP2.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-3-[[(1S,5R)-8-oxobicyclo[3.2.1]octane-3-carbonyl]amino]-2-phenylpropanoate with MolForge

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Related Compounds

ethyl 2-phenyl-3-(piperidine-2-carbonylamino)propanoate
CID 119336032
ethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate
CID 119805478
ethyl 3-[(2-amino-3-methoxypropanoyl)amino]-2-phenylpropanoate
CID 120990918
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl 2-phenylbutanoate;sulfane
CID 174662373
ethyl 3-(4-methylanilino)-2-phenylpropanoate
CID 3694385
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
(2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate
CID 167121813
3-(oxane-4-carbonylamino)-2-phenylpropanoic acid
CID 62883844
ethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate
CID 119805444
methyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-2-(4-methylphenyl)propanoate;hydrochloride
CID 120989335

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[[(1S,5R)-8-oxobicyclo[3.2.1]octane-3-carbonyl]amino]-2-phenylpropanoate?
The IUPAC name of ethyl (2S)-3-[[(1S,5R)-8-oxobicyclo[3.2.1]octane-3-carbonyl]amino]-2-phenylpropanoate (CID 99815804) is ethyl (2S)-3-[[(1S,5R)-8-oxobicyclo[3.2.1]octane-3-carbonyl]amino]-2-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-3-[[(1S,5R)-8-oxobicyclo[3.2.1]octane-3-carbonyl]amino]-2-phenylpropanoate?
The canonical SMILES for ethyl (2S)-3-[[(1S,5R)-8-oxobicyclo[3.2.1]octane-3-carbonyl]amino]-2-phenylpropanoate is CCOC(=O)[C@H](CNC(=O)C1C[C@H]2CC[C@@H](C1)C2=O)c1ccccc1.
What is the InChIKey of ethyl (2S)-3-[[(1S,5R)-8-oxobicyclo[3.2.1]octane-3-carbonyl]amino]-2-phenylpropanoate?
The InChIKey is PFXOTSKNGJGERW-FCLJQHQZSA-N. The full InChI is InChI=1S/C20H25NO4/c1-2-25-20(24)17(13-6-4-3-5-7-13)12-21-19(23)16-10-14-8-9-15(11-16)18(14)22/h3-7,14-17H,2,8-12H2,1H3,(H,21,23)/t14-,15+,16?,17-/m1/s1.
What are the key properties of ethyl (2S)-3-[[(1S,5R)-8-oxobicyclo[3.2.1]octane-3-carbonyl]amino]-2-phenylpropanoate?
ethyl (2S)-3-[[(1S,5R)-8-oxobicyclo[3.2.1]octane-3-carbonyl]amino]-2-phenylpropanoate has a molecular weight of 343.42 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[[(1S,5R)-8-oxobicyclo[3.2.1]octane-3-carbonyl]amino]-2-phenylpropanoate is sourced from PubChem (CID 99815804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).