(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid

C18H31NO6 — CID 15136313

IUPAC(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCC(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO6/c1-8-11(15(22)24-17(2,3)4)12-9-10-13(14(20)21)19(12)16(23)25-18(5,6)7/h11-13H,8-10H2,1-7H3,(H,20,21)/t11?,12-,13+/m1/s1
InChIKeyXEPGODNDAFJNMC-HDYSRYHKSA-N
MW357.45 g/mol
LogP3.21
Rot. Bonds4

About (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid

(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 15136313) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID15136313
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCC(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO6/c1-8-11(15(22)24-17(2,3)4)12-9-10-13(14(20)21)19(12)16(23)25-18(5,6)7/h11-13H,8-10H2,1-7H3,(H,20,21)/t11?,12-,13+/m1/s1
InChIKeyXEPGODNDAFJNMC-HDYSRYHKSA-N
XLogP3.21
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid (CID 15136313) is (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid is CCC(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is XEPGODNDAFJNMC-HDYSRYHKSA-N. The full InChI is InChI=1S/C18H31NO6/c1-8-11(15(22)24-17(2,3)4)12-9-10-13(14(20)21)19(12)16(23)25-18(5,6)7/h11-13H,8-10H2,1-7H3,(H,20,21)/t11?,12-,13+/m1/s1.
What are the key properties of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid?
(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 357.45 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 15136313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).