ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

C12H23NO4 — CID 178026408

IUPACethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCC.CC1C(C(=O)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4.C2H6/c1-6-7(8(12)13)5-11(6)9(14)15-10(2,3)4;1-2/h6-7H,5H2,1-4H3,(H,12,13);1-2H3
InChIKeyGCCSEGNXHMYIBH-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.35
Rot. Bonds1

About ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (PubChem CID 178026408) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Nameethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
PubChem CID178026408
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCC.CC1C(C(=O)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4.C2H6/c1-6-7(8(12)13)5-11(6)9(14)15-10(2,3)4;1-2/h6-7H,5H2,1-4H3,(H,12,13);1-2H3
InChIKeyGCCSEGNXHMYIBH-UHFFFAOYSA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 169449252
tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate
CID 122590400
2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 67119719
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-4-carboxylic acid
CID 124710107
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate
CID 135397248
1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-5-methylpyrrolidine-1,3-dicarboxylate
CID 18660166
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carboxylic acid
CID 83920038
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
tert-butyl (2S,3R)-3-(hydroxymethyl)-2-methylazetidine-1-carboxylate
CID 140904862

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The IUPAC name of ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (CID 178026408) is ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The canonical SMILES for ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is CC.CC1C(C(=O)O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The InChIKey is GCCSEGNXHMYIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4.C2H6/c1-6-7(8(12)13)5-11(6)9(14)15-10(2,3)4;1-2/h6-7H,5H2,1-4H3,(H,12,13);1-2H3.
What are the key properties of ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 178026408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).