(2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate

C21H27NO3 — CID 51460091

IUPAC(2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)OCC(N)=O)(C4)C2)C3)cc1C
InChIInChI=1S/C21H27NO3/c1-13-3-4-17(5-14(13)2)20-7-15-6-16(8-20)10-21(9-15,12-20)19(24)25-11-18(22)23/h3-5,15-16H,6-12H2,1-2H3,(H2,22,23)/t15-,16+,20?,21?
InChIKeyGECHZVREUGKWSI-XBLGPDGASA-N
MW341.45 g/mol
LogP3.17
Rot. Bonds4

About (2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate

(2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate (PubChem CID 51460091) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
PubChem CID51460091
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)OCC(N)=O)(C4)C2)C3)cc1C
InChIInChI=1S/C21H27NO3/c1-13-3-4-17(5-14(13)2)20-7-15-6-16(8-20)10-21(9-15,12-20)19(24)25-11-18(22)23/h3-5,15-16H,6-12H2,1-2H3,(H2,22,23)/t15-,16+,20?,21?
InChIKeyGECHZVREUGKWSI-XBLGPDGASA-N
XLogP3.17
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate (CID 51460091) is (2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate is Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)OCC(N)=O)(C4)C2)C3)cc1C.
What is the InChIKey of (2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate?
The InChIKey is GECHZVREUGKWSI-XBLGPDGASA-N. The full InChI is InChI=1S/C21H27NO3/c1-13-3-4-17(5-14(13)2)20-7-15-6-16(8-20)10-21(9-15,12-20)19(24)25-11-18(22)23/h3-5,15-16H,6-12H2,1-2H3,(H2,22,23)/t15-,16+,20?,21?.
What are the key properties of (2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate?
(2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate is sourced from PubChem (CID 51460091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).