(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid

C13H22N2O6 — CID 170451433

IUPAC(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid
SMILESCCN(C(=O)OC(C)(C)C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C13H22N2O6/c1-5-14(12(20)21-13(2,3)4)8-6-9(10(16)17)15(7-8)11(18)19/h8-9H,5-7H2,1-4H3,(H,16,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyAFUULAGCOOMGCU-BDAKNGLRSA-N
MW302.33 g/mol
LogP1.45
Rot. Bonds3

About (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid

(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 170451433) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid
PubChem CID170451433
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid
SMILESCCN(C(=O)OC(C)(C)C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C13H22N2O6/c1-5-14(12(20)21-13(2,3)4)8-6-9(10(16)17)15(7-8)11(18)19/h8-9H,5-7H2,1-4H3,(H,16,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyAFUULAGCOOMGCU-BDAKNGLRSA-N
XLogP1.45
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 170539704
3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid
CID 67045293
(2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54035095
4-(dimethylamino)pyrrolidine-1,2-dicarboxylic acid
CID 76529635
(2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid
CID 57173006
(2S,4S)-4-[methyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1,2-dicarboxylic acid
CID 123858956
tert-butyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpiperidine-1-carboxylate
CID 119029022
(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid
CID 139415640
tert-butyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-ethylcarbamate
CID 66566153
tert-butyl N-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]carbamate
CID 95913712
(2S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86723602
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67085688

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid (CID 170451433) is (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid is CCN(C(=O)OC(C)(C)C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is AFUULAGCOOMGCU-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H22N2O6/c1-5-14(12(20)21-13(2,3)4)8-6-9(10(16)17)15(7-8)11(18)19/h8-9H,5-7H2,1-4H3,(H,16,17)(H,18,19)/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid?
(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 170451433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).