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

C12H19NO6 — CID 27060324

IUPAC(3R,4S)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O
InChIInChI=1S/C12H19NO6/c1-12(2,3)19-11(17)13-5-7(9(14)15)8(6-13)10(16)18-4/h7-8H,5-6H2,1-4H3,(H,14,15)/t7-,8+/m0/s1
InChIKeyNWRQXIQGLPCWCL-JGVFFNPUSA-N
MW273.28 g/mol
LogP0.73
Rot. Bonds2

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

(3R,4S)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 27060324) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is (3R,4S)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID27060324
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name(3R,4S)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O
InChIInChI=1S/C12H19NO6/c1-12(2,3)19-11(17)13-5-7(9(14)15)8(6-13)10(16)18-4/h7-8H,5-6H2,1-4H3,(H,14,15)/t7-,8+/m0/s1
InChIKeyNWRQXIQGLPCWCL-JGVFFNPUSA-N
XLogP0.73
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 27060324) is (3R,4S)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NWRQXIQGLPCWCL-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H19NO6/c1-12(2,3)19-11(17)13-5-7(9(14)15)8(6-13)10(16)18-4/h7-8H,5-6H2,1-4H3,(H,14,15)/t7-,8+/m0/s1.
What are the key properties of (3R,4S)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 27060324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).