(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate

C19H23NO3 — CID 98406265

IUPAC(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
SMILESNC(=O)COC(=O)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C19H23NO3/c20-16(21)11-23-17(22)19-9-13-6-14(10-19)8-18(7-13,12-19)15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H2,20,21)/t13-,14-,18?,19?/m0/s1
InChIKeyUYCWGFBABHSOAJ-IHWOHKJGSA-N
MW313.40 g/mol
LogP2.55
Rot. Bonds4

About (2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate

(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate (PubChem CID 98406265) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
PubChem CID98406265
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
SMILESNC(=O)COC(=O)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C19H23NO3/c20-16(21)11-23-17(22)19-9-13-6-14(10-19)8-18(7-13,12-19)15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H2,20,21)/t13-,14-,18?,19?/m0/s1
InChIKeyUYCWGFBABHSOAJ-IHWOHKJGSA-N
XLogP2.55
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate
CID 4841269
(2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
CID 51460091
[2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate
CID 98286596
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 9408244
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98431869
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 2432351
2-[(5R,7S)-3-phenyl-1-adamantyl]acetamide
CID 27835435
[(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 27919005
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 26002838
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenyladamantane-1-carboxylate
CID 3374560
benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 98423421

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate (CID 98406265) is (2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate is NC(=O)COC(=O)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of (2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate?
The InChIKey is UYCWGFBABHSOAJ-IHWOHKJGSA-N. The full InChI is InChI=1S/C19H23NO3/c20-16(21)11-23-17(22)19-9-13-6-14(10-19)8-18(7-13,12-19)15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H2,20,21)/t13-,14-,18?,19?/m0/s1.
What are the key properties of (2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate?
(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 2.55, 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,7S)-3-phenyladamantane-1-carboxylate is sourced from PubChem (CID 98406265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).