[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate

C23H31NO3 — CID 8518380

IUPAC[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate
SMILESC[C@H](CCc1ccccc1)NC(=O)COC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H31NO3/c1-15(7-8-16-5-3-2-4-6-16)24-21(25)14-27-23(26)22-19-10-17-9-18(12-19)13-20(22)11-17/h2-6,15,17-20,22H,7-14H2,1H3,(H,24,25)/t15-,17?,18?,19?,20?,22?/m1/s1
InChIKeyXWFUDDKKJFZZHI-YLDONLODSA-N
MW369.51 g/mol
LogP3.74
Rot. Bonds7

About [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate

[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate (PubChem CID 8518380) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate
PubChem CID8518380
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate
SMILESC[C@H](CCc1ccccc1)NC(=O)COC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H31NO3/c1-15(7-8-16-5-3-2-4-6-16)24-21(25)14-27-23(26)22-19-10-17-9-18(12-19)13-20(22)11-17/h2-6,15,17-20,22H,7-14H2,1H3,(H,24,25)/t15-,17?,18?,19?,20?,22?/m1/s1
InChIKeyXWFUDDKKJFZZHI-YLDONLODSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98286894
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 2369687
[2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate
CID 8519160
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2436876
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate
CID 6915016
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] naphthalene-2-carboxylate
CID 2507620
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-chlorobenzoate
CID 2365167
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 4-bromobenzoate
CID 2625768
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(hydroxymethyl)benzoate
CID 18777344
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate
CID 2355591

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate (CID 8518380) is [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate is C[C@H](CCc1ccccc1)NC(=O)COC(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate?
The InChIKey is XWFUDDKKJFZZHI-YLDONLODSA-N. The full InChI is InChI=1S/C23H31NO3/c1-15(7-8-16-5-3-2-4-6-16)24-21(25)14-27-23(26)22-19-10-17-9-18(12-19)13-20(22)11-17/h2-6,15,17-20,22H,7-14H2,1H3,(H,24,25)/t15-,17?,18?,19?,20?,22?/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate?
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate has a molecular weight of 369.51 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate is sourced from PubChem (CID 8518380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).