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

C14H25NO4 — CID 59554199

IUPAC(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO4/c1-9(2)6-10-7-11(12(16)17)15(8-10)13(18)19-14(3,4)5/h9-11H,6-8H2,1-5H3,(H,16,17)/t10-,11+/m1/s1
InChIKeySVAMFRDSJIXQIA-MNOVXSKESA-N
MW271.36 g/mol
LogP2.74
Rot. Bonds3

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

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 59554199) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID59554199
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO4/c1-9(2)6-10-7-11(12(16)17)15(8-10)13(18)19-14(3,4)5/h9-11H,6-8H2,1-5H3,(H,16,17)/t10-,11+/m1/s1
InChIKeySVAMFRDSJIXQIA-MNOVXSKESA-N
XLogP2.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)pyrrolidine-2-carboxylic acid (CID 59554199) is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)pyrrolidine-2-carboxylic acid is CC(C)C[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SVAMFRDSJIXQIA-MNOVXSKESA-N. The full InChI is InChI=1S/C14H25NO4/c1-9(2)6-10-7-11(12(16)17)15(8-10)13(18)19-14(3,4)5/h9-11H,6-8H2,1-5H3,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59554199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).