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2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid

C15H22N2O4 — CID 123257712

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid
SMILESCC1(C)C(=O)N(C2[C@H]3CC4C[C@H]2CC(O)(C4)C3)N1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-14(2)12(18)16(17(14)13(19)20)11-9-3-8-4-10(11)7-15(21,5-8)6-9/h8-11,21H,3-7H2,1-2H3,(H,19,20)/t8?,9-,10-,11?,15?/m0/s1
InChIKeyBRGJYDSYQYMFNN-XCUIQAHFSA-N
MW294.35 g/mol
LogP1.44
Rot. Bonds1

About 2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid

2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid (PubChem CID 123257712) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid
PubChem CID123257712
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid
SMILESCC1(C)C(=O)N(C2[C@H]3CC4C[C@H]2CC(O)(C4)C3)N1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-14(2)12(18)16(17(14)13(19)20)11-9-3-8-4-10(11)7-15(21,5-8)6-9/h8-11,21H,3-7H2,1-2H3,(H,19,20)/t8?,9-,10-,11?,15?/m0/s1
InChIKeyBRGJYDSYQYMFNN-XCUIQAHFSA-N
XLogP1.44
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid?
The IUPAC name of 2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid (CID 123257712) is 2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid.
What is the SMILES notation for 2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid?
The canonical SMILES for 2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid is CC1(C)C(=O)N(C2[C@H]3CC4C[C@H]2CC(O)(C4)C3)N1C(=O)O.
What is the InChIKey of 2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid?
The InChIKey is BRGJYDSYQYMFNN-XCUIQAHFSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-14(2)12(18)16(17(14)13(19)20)11-9-3-8-4-10(11)7-15(21,5-8)6-9/h8-11,21H,3-7H2,1-2H3,(H,19,20)/t8?,9-,10-,11?,15?/m0/s1.
What are the key properties of 2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid?
2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid is sourced from PubChem (CID 123257712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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