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

C12H21NO4 — CID 25067306

IUPAC(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-12(4,5)6-8(13)9(14)15/h8H,6-7H2,1-5H3,(H,14,15)/t8-/m0/s1
InChIKeyACHKRIQLSCPKKK-QMMMGPOBSA-N
MW243.30 g/mol
LogP2.11
Rot. Bonds1

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

(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 25067306) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID25067306
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-12(4,5)6-8(13)9(14)15/h8H,6-7H2,1-5H3,(H,14,15)/t8-/m0/s1
InChIKeyACHKRIQLSCPKKK-QMMMGPOBSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 25067306) is (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC1(C)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ACHKRIQLSCPKKK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-12(4,5)6-8(13)9(14)15/h8H,6-7H2,1-5H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 25067306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).