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

C11H20N2O4 — CID 178200776

IUPAC(3S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
SMILESCN1C[C@H](NC(=O)OC(C)(C)C)[C@@H](C(=O)O)C1
InChIInChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)12-8-6-13(4)5-7(8)9(14)15/h7-8H,5-6H2,1-4H3,(H,12,16)(H,14,15)/t7-,8-/m0/s1
InChIKeyVUWUBDIBQTWFSE-YUMQZZPRSA-N
MW244.29 g/mol
LogP0.53
Rot. Bonds2

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

(3S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid (PubChem CID 178200776) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
PubChem CID178200776
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name(3S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
SMILESCN1C[C@H](NC(=O)OC(C)(C)C)[C@@H](C(=O)O)C1
InChIInChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)12-8-6-13(4)5-7(8)9(14)15/h7-8H,5-6H2,1-4H3,(H,12,16)(H,14,15)/t7-,8-/m0/s1
InChIKeyVUWUBDIBQTWFSE-YUMQZZPRSA-N
XLogP0.53
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid (CID 178200776) is (3S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid is CN1C[C@H](NC(=O)OC(C)(C)C)[C@@H](C(=O)O)C1.
What is the InChIKey of (3S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
The InChIKey is VUWUBDIBQTWFSE-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)12-8-6-13(4)5-7(8)9(14)15/h7-8H,5-6H2,1-4H3,(H,12,16)(H,14,15)/t7-,8-/m0/s1.
What are the key properties of (3S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
(3S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 178200776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).