(2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid

C19H21NO4 — CID 167796195

IUPAC(2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid
SMILESCOc1ccc(CN2C[C@H](c3ccccc3)[C@H]2C(=O)O)cc1OC
InChIInChI=1S/C19H21NO4/c1-23-16-9-8-13(10-17(16)24-2)11-20-12-15(18(20)19(21)22)14-6-4-3-5-7-14/h3-10,15,18H,11-12H2,1-2H3,(H,21,22)/t15-,18+/m1/s1
InChIKeySJPSXXGBHHVPRO-QAPCUYQASA-N
MW327.38 g/mol
LogP2.76
Rot. Bonds6

About (2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid

(2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid (PubChem CID 167796195) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid
PubChem CID167796195
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid
SMILESCOc1ccc(CN2C[C@H](c3ccccc3)[C@H]2C(=O)O)cc1OC
InChIInChI=1S/C19H21NO4/c1-23-16-9-8-13(10-17(16)24-2)11-20-12-15(18(20)19(21)22)14-6-4-3-5-7-14/h3-10,15,18H,11-12H2,1-2H3,(H,21,22)/t15-,18+/m1/s1
InChIKeySJPSXXGBHHVPRO-QAPCUYQASA-N
XLogP2.76
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzyl-3-phenylazetidin-2-yl)ethanone
CID 86209046
(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133122949
2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895978
2-[1-[(3,4-dimethoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 64615889
2-[(3-hydroxy-4-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895997
2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 2862508
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 120769544
2-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
CID 4224474
[(3R,4R)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769816
(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480686

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid (CID 167796195) is (2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid is COc1ccc(CN2C[C@H](c3ccccc3)[C@H]2C(=O)O)cc1OC.
What is the InChIKey of (2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid?
The InChIKey is SJPSXXGBHHVPRO-QAPCUYQASA-N. The full InChI is InChI=1S/C19H21NO4/c1-23-16-9-8-13(10-17(16)24-2)11-20-12-15(18(20)19(21)22)14-6-4-3-5-7-14/h3-10,15,18H,11-12H2,1-2H3,(H,21,22)/t15-,18+/m1/s1.
What are the key properties of (2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid?
(2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid is sourced from PubChem (CID 167796195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).