[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C21H29NO3 — CID 98286894

IUPAC[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESC[C@@H](CCc1ccccc1)NC(=O)COC(=O)C[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H29NO3/c1-15(7-8-16-5-3-2-4-6-16)22-20(23)14-25-21(24)13-19-12-17-9-10-18(19)11-17/h2-6,15,17-19H,7-14H2,1H3,(H,22,23)/t15-,17-,18-,19+/m0/s1
InChIKeyYLUYBUOEYZWYAX-DSLXNQLJSA-N
MW343.47 g/mol
LogP3.49
Rot. Bonds8

About [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 98286894) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID98286894
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESC[C@@H](CCc1ccccc1)NC(=O)COC(=O)C[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H29NO3/c1-15(7-8-16-5-3-2-4-6-16)22-20(23)14-25-21(24)13-19-12-17-9-10-18(19)11-17/h2-6,15,17-19H,7-14H2,1H3,(H,22,23)/t15-,17-,18-,19+/m0/s1
InChIKeyYLUYBUOEYZWYAX-DSLXNQLJSA-N
XLogP3.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

(2-anilino-2-oxoethyl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174519
(2-anilino-2-oxoethyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23739831
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate
CID 8518380
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932785
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11929122
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175121
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932970
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 3281750
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916727
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 2369687
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932872
[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 47003988

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 98286894) is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is C[C@@H](CCc1ccccc1)NC(=O)COC(=O)C[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is YLUYBUOEYZWYAX-DSLXNQLJSA-N. The full InChI is InChI=1S/C21H29NO3/c1-15(7-8-16-5-3-2-4-6-16)22-20(23)14-25-21(24)13-19-12-17-9-10-18(19)11-17/h2-6,15,17-19H,7-14H2,1H3,(H,22,23)/t15-,17-,18-,19+/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 343.47 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 98286894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).