(2S,3S)-1-(2-cyclopentyloxyacetyl)-3-phenylazetidine-2-carboxylic acid

C17H21NO4 — CID 167963736

IUPAC(2S,3S)-1-(2-cyclopentyloxyacetyl)-3-phenylazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2ccccc2)CN1C(=O)COC1CCCC1
InChIInChI=1S/C17H21NO4/c19-15(11-22-13-8-4-5-9-13)18-10-14(16(18)17(20)21)12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,20,21)/t14-,16+/m1/s1
InChIKeyOBEOCNUVGFGWIT-ZBFHGGJFSA-N
MW303.36 g/mol
LogP2.02
Rot. Bonds5

About (2S,3S)-1-(2-cyclopentyloxyacetyl)-3-phenylazetidine-2-carboxylic acid

(2S,3S)-1-(2-cyclopentyloxyacetyl)-3-phenylazetidine-2-carboxylic acid (PubChem CID 167963736) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2S,3S)-1-(2-cyclopentyloxyacetyl)-3-phenylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(2-cyclopentyloxyacetyl)-3-phenylazetidine-2-carboxylic acid
PubChem CID167963736
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(2S,3S)-1-(2-cyclopentyloxyacetyl)-3-phenylazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2ccccc2)CN1C(=O)COC1CCCC1
InChIInChI=1S/C17H21NO4/c19-15(11-22-13-8-4-5-9-13)18-10-14(16(18)17(20)21)12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,20,21)/t14-,16+/m1/s1
InChIKeyOBEOCNUVGFGWIT-ZBFHGGJFSA-N
XLogP2.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride
CID 120747939
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
(3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110136041
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone
CID 120746141
(2S,3R)-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 102266655
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid
CID 66523283
1-[4-(2-cyclopentyloxyacetyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 166477289
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone
CID 120743470
1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one
CID 92586720
1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid
CID 22611929
2-cyclohexyloxy-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 129427736
(2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 101230694

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(2-cyclopentyloxyacetyl)-3-phenylazetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-1-(2-cyclopentyloxyacetyl)-3-phenylazetidine-2-carboxylic acid (CID 167963736) is (2S,3S)-1-(2-cyclopentyloxyacetyl)-3-phenylazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(2-cyclopentyloxyacetyl)-3-phenylazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(2-cyclopentyloxyacetyl)-3-phenylazetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](c2ccccc2)CN1C(=O)COC1CCCC1.
What is the InChIKey of (2S,3S)-1-(2-cyclopentyloxyacetyl)-3-phenylazetidine-2-carboxylic acid?
The InChIKey is OBEOCNUVGFGWIT-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H21NO4/c19-15(11-22-13-8-4-5-9-13)18-10-14(16(18)17(20)21)12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,20,21)/t14-,16+/m1/s1.
What are the key properties of (2S,3S)-1-(2-cyclopentyloxyacetyl)-3-phenylazetidine-2-carboxylic acid?
(2S,3S)-1-(2-cyclopentyloxyacetyl)-3-phenylazetidine-2-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(2-cyclopentyloxyacetyl)-3-phenylazetidine-2-carboxylic acid is sourced from PubChem (CID 167963736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).