(5R,7S)-3-[(1S)-1-acetamidoethyl]adamantane-1-carboxylic acid

C15H23NO3 — CID 1314673

IUPAC(5R,7S)-3-[(1S)-1-acetamidoethyl]adamantane-1-carboxylic acid
SMILESCC(=O)N[C@@H](C)C12C[C@@H]3C[C@@H](CC(C(=O)O)(C3)C1)C2
InChIInChI=1S/C15H23NO3/c1-9(16-10(2)17)14-4-11-3-12(5-14)7-15(6-11,8-14)13(18)19/h9,11-12H,3-8H2,1-2H3,(H,16,17)(H,18,19)/t9-,11-,12+,14?,15?/m0/s1
InChIKeyJKGFQDXZHDAPDN-ODBFHDHJSA-N
MW265.35 g/mol
LogP2.18
Rot. Bonds3

About (5R,7S)-3-[(1S)-1-acetamidoethyl]adamantane-1-carboxylic acid

(5R,7S)-3-[(1S)-1-acetamidoethyl]adamantane-1-carboxylic acid (PubChem CID 1314673) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (5R,7S)-3-[(1S)-1-acetamidoethyl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5R,7S)-3-[(1S)-1-acetamidoethyl]adamantane-1-carboxylic acid
PubChem CID1314673
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(5R,7S)-3-[(1S)-1-acetamidoethyl]adamantane-1-carboxylic acid
SMILESCC(=O)N[C@@H](C)C12C[C@@H]3C[C@@H](CC(C(=O)O)(C3)C1)C2
InChIInChI=1S/C15H23NO3/c1-9(16-10(2)17)14-4-11-3-12(5-14)7-15(6-11,8-14)13(18)19/h9,11-12H,3-8H2,1-2H3,(H,16,17)(H,18,19)/t9-,11-,12+,14?,15?/m0/s1
InChIKeyJKGFQDXZHDAPDN-ODBFHDHJSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-3-[(1S)-1-acetamidoethyl]adamantane-1-carboxylic acid?
The IUPAC name of (5R,7S)-3-[(1S)-1-acetamidoethyl]adamantane-1-carboxylic acid (CID 1314673) is (5R,7S)-3-[(1S)-1-acetamidoethyl]adamantane-1-carboxylic acid.
What is the SMILES notation for (5R,7S)-3-[(1S)-1-acetamidoethyl]adamantane-1-carboxylic acid?
The canonical SMILES for (5R,7S)-3-[(1S)-1-acetamidoethyl]adamantane-1-carboxylic acid is CC(=O)N[C@@H](C)C12C[C@@H]3C[C@@H](CC(C(=O)O)(C3)C1)C2.
What is the InChIKey of (5R,7S)-3-[(1S)-1-acetamidoethyl]adamantane-1-carboxylic acid?
The InChIKey is JKGFQDXZHDAPDN-ODBFHDHJSA-N. The full InChI is InChI=1S/C15H23NO3/c1-9(16-10(2)17)14-4-11-3-12(5-14)7-15(6-11,8-14)13(18)19/h9,11-12H,3-8H2,1-2H3,(H,16,17)(H,18,19)/t9-,11-,12+,14?,15?/m0/s1.
What are the key properties of (5R,7S)-3-[(1S)-1-acetamidoethyl]adamantane-1-carboxylic acid?
(5R,7S)-3-[(1S)-1-acetamidoethyl]adamantane-1-carboxylic acid has a molecular weight of 265.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-3-[(1S)-1-acetamidoethyl]adamantane-1-carboxylic acid is sourced from PubChem (CID 1314673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).