[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate

C23H29NO3 — CID 8519116

IUPAC[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate
SMILESO=C(COC(=O)C1C2CC3CC(C2)CC1C3)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C23H29NO3/c25-21(24-20-7-3-5-16-4-1-2-6-19(16)20)13-27-23(26)22-17-9-14-8-15(11-17)12-18(22)10-14/h1-2,4,6,14-15,17-18,20,22H,3,5,7-13H2,(H,24,25)/t14?,15?,17?,18?,20-,22?/m0/s1
InChIKeyYXEOPVCUXDLUOI-AOKPMGOMSA-N
MW367.49 g/mol
LogP3.80
Rot. Bonds4

About [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate (PubChem CID 8519116) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate
PubChem CID8519116
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate
SMILESO=C(COC(=O)C1C2CC3CC(C2)CC1C3)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C23H29NO3/c25-21(24-20-7-3-5-16-4-1-2-6-19(16)20)13-27-23(26)22-17-9-14-8-15(11-17)12-18(22)10-14/h1-2,4,6,14-15,17-18,20,22H,3,5,7-13H2,(H,24,25)/t14?,15?,17?,18?,20-,22?/m0/s1
InChIKeyYXEOPVCUXDLUOI-AOKPMGOMSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019669
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-1-carboxylate
CID 7514369
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyclopentylacetate
CID 23848552
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxybenzoate
CID 2365675
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 124718817
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821281
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-oxopentanoate
CID 8613358
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2E,4E)-hexa-2,4-dienoate
CID 7987817
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate
CID 6599915
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-phenoxybutanoate
CID 7185712
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3,4,5-trihydroxybenzoate
CID 2424708

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate (CID 8519116) is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate is O=C(COC(=O)C1C2CC3CC(C2)CC1C3)N[C@H]1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate?
The InChIKey is YXEOPVCUXDLUOI-AOKPMGOMSA-N. The full InChI is InChI=1S/C23H29NO3/c25-21(24-20-7-3-5-16-4-1-2-6-19(16)20)13-27-23(26)22-17-9-14-8-15(11-17)12-18(22)10-14/h1-2,4,6,14-15,17-18,20,22H,3,5,7-13H2,(H,24,25)/t14?,15?,17?,18?,20-,22?/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate?
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate is sourced from PubChem (CID 8519116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).