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

C15H22N2O4 — CID 123257712

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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Related Compounds

1-(2-chlorophenyl)-2-(5-hydroxy-2-adamantyl)-4,4-dimethyldiazetidin-3-one
CID 59361492
2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-naphthalen-2-yldiazetidin-3-one
CID 67303423
2-(2-adamantyl)-1-benzoyl-4,4-dimethyldiazetidin-3-one
CID 59361540
1-(5-hydroxy-2-adamantyl)-3,4,4-trimethylimidazolidin-2-one
CID 57495541
2-[2-(2-adamantyl)-4,4-dimethyl-3-oxodiazetidin-1-yl]acetic acid
CID 68557313
2-(2-adamantyl)-1-(2-iodobenzoyl)-4,4-dimethyldiazetidin-3-one
CID 59361495
(3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid
CID 123182855
2-[(1S)-5-hydroxy-2-adamantyl]-1-(2-methoxyphenyl)-5,5-dimethyl-1,2,4-triazolidin-3-one
CID 163976585
2-(5-hydroxy-2-adamantyl)-8a-methyl-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridin-3-one
CID 44599218
(3S,5R)-4-[2-(2,3-dichlorophenyl)-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxylic acid
CID 67307949
1-ethyl-4-(5-hydroxy-2-adamantyl)-5,5-dimethylimidazolidin-2-one
CID 68907576
1-(5-hydroxy-2-adamantyl)-3-methyl-4-propan-2-ylimidazolidin-2-one
CID 24967278

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).