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

C17H24N2O5 — CID 123931493

IUPAC2-[(1S,3S)-5-methoxycarbonyl-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid
SMILESCOC(=O)C12CC3C[C@@H](C1)C(N1C(=O)C(C)(C)N1C(=O)O)[C@@H](C3)C2
InChIInChI=1S/C17H24N2O5/c1-16(2)13(20)18(19(16)15(22)23)12-10-4-9-5-11(12)8-17(6-9,7-10)14(21)24-3/h9-12H,4-8H2,1-3H3,(H,22,23)/t9?,10-,11-,12?,17?/m0/s1
InChIKeyZGELAMMQGWFSLU-PYSHMNPASA-N
MW336.39 g/mol
LogP1.87
Rot. Bonds2

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

2-[(1S,3S)-5-methoxycarbonyl-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid (PubChem CID 123931493) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[(1S,3S)-5-methoxycarbonyl-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1S,3S)-5-methoxycarbonyl-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid
PubChem CID123931493
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name2-[(1S,3S)-5-methoxycarbonyl-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid
SMILESCOC(=O)C12CC3C[C@@H](C1)C(N1C(=O)C(C)(C)N1C(=O)O)[C@@H](C3)C2
InChIInChI=1S/C17H24N2O5/c1-16(2)13(20)18(19(16)15(22)23)12-10-4-9-5-11(12)8-17(6-9,7-10)14(21)24-3/h9-12H,4-8H2,1-3H3,(H,22,23)/t9?,10-,11-,12?,17?/m0/s1
InChIKeyZGELAMMQGWFSLU-PYSHMNPASA-N
XLogP1.87
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid
CID 123182855
2-[(1S,3R)-5-methoxycarbonyl-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid
CID 123585205
4-(3,3-Dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid
CID 123986353
Methyl 4-[[2-methyl-2-(methylamino)propanoyl]amino]adamantane-1-carboxylate
CID 132067909

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-5-methoxycarbonyl-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid?
The IUPAC name of 2-[(1S,3S)-5-methoxycarbonyl-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid (CID 123931493) is 2-[(1S,3S)-5-methoxycarbonyl-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid.
What is the SMILES notation for 2-[(1S,3S)-5-methoxycarbonyl-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid?
The canonical SMILES for 2-[(1S,3S)-5-methoxycarbonyl-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid is COC(=O)C12CC3C[C@@H](C1)C(N1C(=O)C(C)(C)N1C(=O)O)[C@@H](C3)C2.
What is the InChIKey of 2-[(1S,3S)-5-methoxycarbonyl-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid?
The InChIKey is ZGELAMMQGWFSLU-PYSHMNPASA-N. The full InChI is InChI=1S/C17H24N2O5/c1-16(2)13(20)18(19(16)15(22)23)12-10-4-9-5-11(12)8-17(6-9,7-10)14(21)24-3/h9-12H,4-8H2,1-3H3,(H,22,23)/t9?,10-,11-,12?,17?/m0/s1.
What are the key properties of 2-[(1S,3S)-5-methoxycarbonyl-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid?
2-[(1S,3S)-5-methoxycarbonyl-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-5-methoxycarbonyl-2-adamantyl]-4,4-dimethyl-3-oxodiazetidine-1-carboxylic acid is sourced from PubChem (CID 123931493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).