[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] adamantane-2-carboxylate

C23H31NO5 — CID 9339604

IUPAC[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] adamantane-2-carboxylate
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)COC(=O)C2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C23H31NO5/c1-13(19-11-18(27-2)4-5-20(19)28-3)24-21(25)12-29-23(26)22-16-7-14-6-15(9-16)10-17(22)8-14/h4-5,11,13-17,22H,6-10,12H2,1-3H3,(H,24,25)/t13-,14?,15?,16?,17?,22?/m1/s1
InChIKeyHFULBAYBEPTBRC-VQWTZGHUSA-N
MW401.50 g/mol
LogP3.50
Rot. Bonds7

About [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] adamantane-2-carboxylate

[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] adamantane-2-carboxylate (PubChem CID 9339604) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] adamantane-2-carboxylate
PubChem CID9339604
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] adamantane-2-carboxylate
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)COC(=O)C2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C23H31NO5/c1-13(19-11-18(27-2)4-5-20(19)28-3)24-21(25)12-29-23(26)22-16-7-14-6-15(9-16)10-17(22)8-14/h4-5,11,13-17,22H,6-10,12H2,1-3H3,(H,24,25)/t13-,14?,15?,16?,17?,22?/m1/s1
InChIKeyHFULBAYBEPTBRC-VQWTZGHUSA-N
XLogP3.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229198
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807923
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-methylbenzoate
CID 9202550
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8679132
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 55398491
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 55397486
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228992
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203471
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290592
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019768
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 9201621
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] adamantane-2-carboxylate?
The IUPAC name of [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] adamantane-2-carboxylate (CID 9339604) is [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] adamantane-2-carboxylate is COc1ccc(OC)c([C@@H](C)NC(=O)COC(=O)C2C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] adamantane-2-carboxylate?
The InChIKey is HFULBAYBEPTBRC-VQWTZGHUSA-N. The full InChI is InChI=1S/C23H31NO5/c1-13(19-11-18(27-2)4-5-20(19)28-3)24-21(25)12-29-23(26)22-16-7-14-6-15(9-16)10-17(22)8-14/h4-5,11,13-17,22H,6-10,12H2,1-3H3,(H,24,25)/t13-,14?,15?,16?,17?,22?/m1/s1.
What are the key properties of [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] adamantane-2-carboxylate?
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] adamantane-2-carboxylate has a molecular weight of 401.50 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] adamantane-2-carboxylate is sourced from PubChem (CID 9339604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).