(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid

C15H19NO4 — CID 171397063

IUPAC(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-11(12(16)13(17)18)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3,(H,17,18)/t11-,12-/m0/s1
InChIKeyHXVYFISMZPHYRM-RYUDHWBXSA-N
MW277.32 g/mol
LogP2.47
Rot. Bonds2

About (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid

(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid (PubChem CID 171397063) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
PubChem CID171397063
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-11(12(16)13(17)18)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3,(H,17,18)/t11-,12-/m0/s1
InChIKeyHXVYFISMZPHYRM-RYUDHWBXSA-N
XLogP2.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid
CID 66523283
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate
CID 101207429
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2R,3R,4R)-3,4-diphenyl-2-trimethylsilylpyrrolidine-1-carboxylate
CID 101207425
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate
CID 112547167
tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate
CID 11278560
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90019884
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid (CID 171397063) is (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)[C@H]1C(=O)O.
What is the InChIKey of (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid?
The InChIKey is HXVYFISMZPHYRM-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-11(12(16)13(17)18)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3,(H,17,18)/t11-,12-/m0/s1.
What are the key properties of (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid?
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid is sourced from PubChem (CID 171397063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).