1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid

C13H22N2O4 — CID 44828647

IUPAC1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(C(=O)O)C2)C1
InChIInChI=1S/C13H22N2O4/c1-13(2,3)19-12(18)14-5-4-10(8-14)15-6-9(7-15)11(16)17/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyHEQCPYIGHNGSPF-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.01
Rot. Bonds2

About 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid

1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid (PubChem CID 44828647) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid
PubChem CID44828647
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(C(=O)O)C2)C1
InChIInChI=1S/C13H22N2O4/c1-13(2,3)19-12(18)14-5-4-10(8-14)15-6-9(7-15)11(16)17/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyHEQCPYIGHNGSPF-UHFFFAOYSA-N
XLogP1.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 50999127
tert-butyl 3-(3-aminoazetidin-1-yl)pyrrolidine-1-carboxylate
CID 45072283
tert-butyl 3-(2,6-dimethylmorpholin-4-yl)pyrrolidine-1-carboxylate
CID 123619361
1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690127
tert-butyl 3-piperazin-1-ylpyrrolidine-1-carboxylate
CID 53216205
tert-butyl 3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 76644324
tert-butyl 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 63788851
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate
CID 118992992
(3R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 42544015
tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate
CID 86317604
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid (CID 44828647) is 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(N2CC(C(=O)O)C2)C1.
What is the InChIKey of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid?
The InChIKey is HEQCPYIGHNGSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-13(2,3)19-12(18)14-5-4-10(8-14)15-6-9(7-15)11(16)17/h9-10H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid?
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 44828647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).