(3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid

C26H29NO3 — CID 46184351

IUPAC(3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid
SMILESCC1(C)C(=O)N(C2C3CC4C[C@H]2CC(C(=O)O)(C4)C3)C1c1cccc2ccccc12
InChIInChI=1S/C26H29NO3/c1-25(2)22(20-9-5-7-16-6-3-4-8-19(16)20)27(23(25)28)21-17-10-15-11-18(21)14-26(12-15,13-17)24(29)30/h3-9,15,17-18,21-22H,10-14H2,1-2H3,(H,29,30)/t15?,17-,18?,21?,22?,26?/m0/s1
InChIKeySGWXNXQSYASWMU-RVKDFECISA-N
MW403.52 g/mol
LogP5.03
Rot. Bonds3

About (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid

(3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid (PubChem CID 46184351) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid
PubChem CID46184351
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name(3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid
SMILESCC1(C)C(=O)N(C2C3CC4C[C@H]2CC(C(=O)O)(C4)C3)C1c1cccc2ccccc12
InChIInChI=1S/C26H29NO3/c1-25(2)22(20-9-5-7-16-6-3-4-8-19(16)20)27(23(25)28)21-17-10-15-11-18(21)14-26(12-15,13-17)24(29)30/h3-9,15,17-18,21-22H,10-14H2,1-2H3,(H,29,30)/t15?,17-,18?,21?,22?,26?/m0/s1
InChIKeySGWXNXQSYASWMU-RVKDFECISA-N
XLogP5.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid?
The IUPAC name of (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid (CID 46184351) is (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid.
What is the SMILES notation for (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid?
The canonical SMILES for (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid is CC1(C)C(=O)N(C2C3CC4C[C@H]2CC(C(=O)O)(C4)C3)C1c1cccc2ccccc12.
What is the InChIKey of (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid?
The InChIKey is SGWXNXQSYASWMU-RVKDFECISA-N. The full InChI is InChI=1S/C26H29NO3/c1-25(2)22(20-9-5-7-16-6-3-4-8-19(16)20)27(23(25)28)21-17-10-15-11-18(21)14-26(12-15,13-17)24(29)30/h3-9,15,17-18,21-22H,10-14H2,1-2H3,(H,29,30)/t15?,17-,18?,21?,22?,26?/m0/s1.
What are the key properties of (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid?
(3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid has a molecular weight of 403.52 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid is sourced from PubChem (CID 46184351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).