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

C12H21NO4 — CID 169448535

IUPAC(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylazetidine-2-carboxylic acid
SMILESCC(C)[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C12H21NO4/c1-7(2)8-6-13(9(8)10(14)15)11(16)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyZDSLISJZLLCDTQ-IUCAKERBSA-N
MW243.30 g/mol
LogP1.96
Rot. Bonds2

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

(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylazetidine-2-carboxylic acid (PubChem CID 169448535) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylazetidine-2-carboxylic acid
PubChem CID169448535
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylazetidine-2-carboxylic acid
SMILESCC(C)[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C12H21NO4/c1-7(2)8-6-13(9(8)10(14)15)11(16)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyZDSLISJZLLCDTQ-IUCAKERBSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171373015
(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 122533004
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
(2R,5S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 131981560
4-fluoro-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 77462515
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
1-O-tert-butyl 2-O-methyl 3-propan-2-ylpiperidine-1,2-dicarboxylate
CID 146675677
(2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 118505321
tert-butyl (2R,3R)-2-(2-methylpropanoyl)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 129463332
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 163339159
(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 97290576

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylazetidine-2-carboxylic acid (CID 169448535) is (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylazetidine-2-carboxylic acid is CC(C)[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylazetidine-2-carboxylic acid?
The InChIKey is ZDSLISJZLLCDTQ-IUCAKERBSA-N. The full InChI is InChI=1S/C12H21NO4/c1-7(2)8-6-13(9(8)10(14)15)11(16)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,14,15)/t8-,9-/m0/s1.
What are the key properties of (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylazetidine-2-carboxylic acid?
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylazetidine-2-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 1.96, 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-propan-2-ylazetidine-2-carboxylic acid is sourced from PubChem (CID 169448535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).