(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3,4-dicarboxylic acid

C11H17NO6 — CID 59066116

IUPAC(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3,4-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C11H17NO6/c1-11(2,3)18-10(17)12-4-6(8(13)14)7(5-12)9(15)16/h6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,7+
InChIKeyCEWHNBGJGPXFED-KNVOCYPGSA-N
MW259.26 g/mol
LogP0.64
Rot. Bonds2

About (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3,4-dicarboxylic acid

(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3,4-dicarboxylic acid (PubChem CID 59066116) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3,4-dicarboxylic acid
PubChem CID59066116
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3,4-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C11H17NO6/c1-11(2,3)18-10(17)12-4-6(8(13)14)7(5-12)9(15)16/h6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,7+
InChIKeyCEWHNBGJGPXFED-KNVOCYPGSA-N
XLogP0.64
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Isobutyl-5-oxopyrrolidine-3-carboxylic acid
CID 4777942
(3R)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
CID 1512491
(3S)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
CID 1512492
1-((Tert-butoxy)carbonyl)pyrrolidine-3-carboxylic acid
CID 2760529
1-Tert-butyl 3-methyl pyrrolidine-1,3-dicarboxylate
CID 4572775
1-Butyl-5-oxopyrrolidine-3-carboxylic acid
CID 3016409
6-((Tert-butoxy)carbonyl)-8-fluoro-2-oxa-6-azaspiro(3.4)octane-8-carboxylic acid
CID 119056835
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-4-(ethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 11437663
1-[(Tert-butoxy)carbonyl]-2-methylpyrrolidine-3-carboxylic acid
CID 23079912
(3R,4R)-1-[(tert-butoxy)carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 45073885
Boc-(+-)-trans-4-methyl-pyrrolidine-3-carboxylic acid
CID 46941569
1-[(Tert-butoxy)carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 47003601

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3,4-dicarboxylic acid?
The IUPAC name of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3,4-dicarboxylic acid (CID 59066116) is (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3,4-dicarboxylic acid.
What is the SMILES notation for (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3,4-dicarboxylic acid?
The canonical SMILES for (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3,4-dicarboxylic acid is CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3,4-dicarboxylic acid?
The InChIKey is CEWHNBGJGPXFED-KNVOCYPGSA-N. The full InChI is InChI=1S/C11H17NO6/c1-11(2,3)18-10(17)12-4-6(8(13)14)7(5-12)9(15)16/h6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,7+.
What are the key properties of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3,4-dicarboxylic acid?
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3,4-dicarboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3,4-dicarboxylic acid is sourced from PubChem (CID 59066116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).