1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C21H29NO3 — CID 153336476

IUPAC1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC[C@H](C)COc1ccc2c(c1)C[C@@H](C)C(CN1CC(C(=O)O)C1)=C2
InChIInChI=1S/C21H29NO3/c1-4-14(2)13-25-20-6-5-16-8-18(15(3)7-17(16)9-20)10-22-11-19(12-22)21(23)24/h5-6,8-9,14-15,19H,4,7,10-13H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
InChIKeySYZTZKBVIDSDEY-LSDHHAIUSA-N
MW343.47 g/mol
LogP3.70
Rot. Bonds7

About 1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 153336476) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID153336476
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC[C@H](C)COc1ccc2c(c1)C[C@@H](C)C(CN1CC(C(=O)O)C1)=C2
InChIInChI=1S/C21H29NO3/c1-4-14(2)13-25-20-6-5-16-8-18(15(3)7-17(16)9-20)10-22-11-19(12-22)21(23)24/h5-6,8-9,14-15,19H,4,7,10-13H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
InChIKeySYZTZKBVIDSDEY-LSDHHAIUSA-N
XLogP3.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 153336476) is 1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC[C@H](C)COc1ccc2c(c1)C[C@@H](C)C(CN1CC(C(=O)O)C1)=C2.
What is the InChIKey of 1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is SYZTZKBVIDSDEY-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H29NO3/c1-4-14(2)13-25-20-6-5-16-8-18(15(3)7-17(16)9-20)10-22-11-19(12-22)21(23)24/h5-6,8-9,14-15,19H,4,7,10-13H2,1-3H3,(H,23,24)/t14-,15+/m0/s1.
What are the key properties of 1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 343.47 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 153336476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).