(3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid

C15H22N2O3 — CID 123182855

IUPAC(3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid
SMILESCC1(C)NN(C2C3CC4C[C@H]2CC(C(=O)O)(C4)C3)C1=O
InChIInChI=1S/C15H22N2O3/c1-14(2)12(18)17(16-14)11-9-3-8-4-10(11)7-15(5-8,6-9)13(19)20/h8-11,16H,3-7H2,1-2H3,(H,19,20)/t8?,9-,10?,11?,15?/m0/s1
InChIKeyPZGMJXIRZNJMBK-SEJPTUFMSA-N
MW278.35 g/mol
LogP1.39
Rot. Bonds2

About (3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid

(3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid (PubChem CID 123182855) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid
PubChem CID123182855
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid
SMILESCC1(C)NN(C2C3CC4C[C@H]2CC(C(=O)O)(C4)C3)C1=O
InChIInChI=1S/C15H22N2O3/c1-14(2)12(18)17(16-14)11-9-3-8-4-10(11)7-15(5-8,6-9)13(19)20/h8-11,16H,3-7H2,1-2H3,(H,19,20)/t8?,9-,10?,11?,15?/m0/s1
InChIKeyPZGMJXIRZNJMBK-SEJPTUFMSA-N
XLogP1.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R,5S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylate
CID 67302901
methyl (3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylate
CID 67302903
Methyl 4-(3,3-dimethyl-4-oxo-1,2-diazetidin-1-yl)adamantane-1-carboxylate
CID 67302904
methyl (3R,5R)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylate
CID 67303023
2-(5-Methoxycarbonyl-2-adamantyl)-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid
CID 91288182
2-[(1S,3R)-5-methoxycarbonyl-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid
CID 123585205
2-[(1S,3S)-5-methoxycarbonyl-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid
CID 123931493
4-(3,3-Dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid
CID 123986353

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid?
The IUPAC name of (3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid (CID 123182855) is (3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid.
What is the SMILES notation for (3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid?
The canonical SMILES for (3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid is CC1(C)NN(C2C3CC4C[C@H]2CC(C(=O)O)(C4)C3)C1=O.
What is the InChIKey of (3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid?
The InChIKey is PZGMJXIRZNJMBK-SEJPTUFMSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-14(2)12(18)17(16-14)11-9-3-8-4-10(11)7-15(5-8,6-9)13(19)20/h8-11,16H,3-7H2,1-2H3,(H,19,20)/t8?,9-,10?,11?,15?/m0/s1.
What are the key properties of (3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid?
(3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid is sourced from PubChem (CID 123182855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).