(3S,5R)-4-[2-(2,3-dichlorophenyl)-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxylic acid

C21H24Cl2N2O3 — CID 67307949

IUPAC(3S,5R)-4-[2-(2,3-dichlorophenyl)-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxylic acid
SMILESCC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(C(=O)O)(C4)C3)N1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H24Cl2N2O3/c1-20(2)18(26)24(25(20)15-5-3-4-14(22)16(15)23)17-12-6-11-7-13(17)10-21(8-11,9-12)19(27)28/h3-5,11-13,17H,6-10H2,1-2H3,(H,27,28)/t11?,12-,13+,17?,21?
InChIKeyWHZKHBXEQPZEEV-QIUQRCORSA-N
MW423.34 g/mol
LogP4.62
Rot. Bonds3

About (3S,5R)-4-[2-(2,3-dichlorophenyl)-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxylic acid

(3S,5R)-4-[2-(2,3-dichlorophenyl)-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxylic acid (PubChem CID 67307949) has the molecular formula C21H24Cl2N2O3 and a molecular weight of 423.34 g/mol. Its IUPAC name is (3S,5R)-4-[2-(2,3-dichlorophenyl)-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-4-[2-(2,3-dichlorophenyl)-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxylic acid
PubChem CID67307949
Molecular FormulaC21H24Cl2N2O3
Molecular Weight423.34 g/mol
Exact Mass422.12
IUPAC Name(3S,5R)-4-[2-(2,3-dichlorophenyl)-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxylic acid
SMILESCC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(C(=O)O)(C4)C3)N1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H24Cl2N2O3/c1-20(2)18(26)24(25(20)15-5-3-4-14(22)16(15)23)17-12-6-11-7-13(17)10-21(8-11,9-12)19(27)28/h3-5,11-13,17H,6-10H2,1-2H3,(H,27,28)/t11?,12-,13+,17?,21?
InChIKeyWHZKHBXEQPZEEV-QIUQRCORSA-N
XLogP4.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-[2-(2,3-dichlorophenyl)-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of (3S,5R)-4-[2-(2,3-dichlorophenyl)-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxylic acid (CID 67307949) is (3S,5R)-4-[2-(2,3-dichlorophenyl)-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for (3S,5R)-4-[2-(2,3-dichlorophenyl)-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for (3S,5R)-4-[2-(2,3-dichlorophenyl)-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxylic acid is CC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(C(=O)O)(C4)C3)N1c1cccc(Cl)c1Cl.
What is the InChIKey of (3S,5R)-4-[2-(2,3-dichlorophenyl)-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is WHZKHBXEQPZEEV-QIUQRCORSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3/c1-20(2)18(26)24(25(20)15-5-3-4-14(22)16(15)23)17-12-6-11-7-13(17)10-21(8-11,9-12)19(27)28/h3-5,11-13,17H,6-10H2,1-2H3,(H,27,28)/t11?,12-,13+,17?,21?.
What are the key properties of (3S,5R)-4-[2-(2,3-dichlorophenyl)-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxylic acid?
(3S,5R)-4-[2-(2,3-dichlorophenyl)-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxylic acid has a molecular weight of 423.34 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-[2-(2,3-dichlorophenyl)-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 67307949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).