2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid

C12H21NO5 — CID 45073882

IUPAC2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid
SMILESCC1CN(C(=O)OC(C)(C)C)CC1OCC(=O)O
InChIInChI=1S/C12H21NO5/c1-8-5-13(11(16)18-12(2,3)4)6-9(8)17-7-10(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyZJWBEIQMNCYRDN-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.34
Rot. Bonds3

About 2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid

2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid (PubChem CID 45073882) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid
PubChem CID45073882
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid
SMILESCC1CN(C(=O)OC(C)(C)C)CC1OCC(=O)O
InChIInChI=1S/C12H21NO5/c1-8-5-13(11(16)18-12(2,3)4)6-9(8)17-7-10(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyZJWBEIQMNCYRDN-UHFFFAOYSA-N
XLogP1.34
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane
CID 163714648
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 70397122
tert-butyl (6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate
CID 146664765
tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate
CID 27281446
tert-butyl (2S)-2-ethyl-6-methylmorpholine-4-carboxylate
CID 135742569
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid
CID 162343768
tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate
CID 114772957

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid (CID 45073882) is 2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid is CC1CN(C(=O)OC(C)(C)C)CC1OCC(=O)O.
What is the InChIKey of 2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid?
The InChIKey is ZJWBEIQMNCYRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-8-5-13(11(16)18-12(2,3)4)6-9(8)17-7-10(14)15/h8-9H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid?
2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 259.30 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 45073882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).