methyl (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylate

C27H31NO3 — CID 46184350

IUPACmethyl (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(N1C(=O)C(C)(C)C1c1cccc4ccccc14)[C@@H](C3)C2
InChIInChI=1S/C27H31NO3/c1-26(2)23(21-10-6-8-17-7-4-5-9-20(17)21)28(24(26)29)22-18-11-16-12-19(22)15-27(13-16,14-18)25(30)31-3/h4-10,16,18-19,22-23H,11-15H2,1-3H3/t16?,18-,19?,22?,23?,27?/m0/s1
InChIKeyPRQYLNMGHNRGRZ-LTVIYPGYSA-N
MW417.55 g/mol
LogP5.12
Rot. Bonds3

About methyl (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylate

methyl (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylate (PubChem CID 46184350) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is methyl (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylate
PubChem CID46184350
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Namemethyl (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(N1C(=O)C(C)(C)C1c1cccc4ccccc14)[C@@H](C3)C2
InChIInChI=1S/C27H31NO3/c1-26(2)23(21-10-6-8-17-7-4-5-9-20(17)21)28(24(26)29)22-18-11-16-12-19(22)15-27(13-16,14-18)25(30)31-3/h4-10,16,18-19,22-23H,11-15H2,1-3H3/t16?,18-,19?,22?,23?,27?/m0/s1
InChIKeyPRQYLNMGHNRGRZ-LTVIYPGYSA-N
XLogP5.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylate?
The IUPAC name of methyl (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylate (CID 46184350) is methyl (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylate.
What is the SMILES notation for methyl (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylate?
The canonical SMILES for methyl (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylate is COC(=O)C12CC3CC(C1)C(N1C(=O)C(C)(C)C1c1cccc4ccccc14)[C@@H](C3)C2.
What is the InChIKey of methyl (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylate?
The InChIKey is PRQYLNMGHNRGRZ-LTVIYPGYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-26(2)23(21-10-6-8-17-7-4-5-9-20(17)21)28(24(26)29)22-18-11-16-12-19(22)15-27(13-16,14-18)25(30)31-3/h4-10,16,18-19,22-23H,11-15H2,1-3H3/t16?,18-,19?,22?,23?,27?/m0/s1.
What are the key properties of methyl (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylate?
methyl (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylate is sourced from PubChem (CID 46184350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).