(2S,4S)-4-[methyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1,2-dicarboxylic acid

C10H13Cl3N2O6 — CID 123858956

IUPAC(2S,4S)-4-[methyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1,2-dicarboxylic acid
SMILESCN(C(=O)OCC(Cl)(Cl)Cl)[C@H]1C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C10H13Cl3N2O6/c1-14(9(20)21-4-10(11,12)13)5-2-6(7(16)17)15(3-5)8(18)19/h5-6H,2-4H2,1H3,(H,16,17)(H,18,19)/t5-,6-/m0/s1
InChIKeyMNHWRPPNKUMGGV-WDSKDSINSA-N
MW363.58 g/mol
LogP1.63
Rot. Bonds3

About (2S,4S)-4-[methyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1,2-dicarboxylic acid

(2S,4S)-4-[methyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 123858956) has the molecular formula C10H13Cl3N2O6 and a molecular weight of 363.58 g/mol. Its IUPAC name is (2S,4S)-4-[methyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[methyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1,2-dicarboxylic acid
PubChem CID123858956
Molecular FormulaC10H13Cl3N2O6
Molecular Weight363.58 g/mol
Exact Mass361.98
IUPAC Name(2S,4S)-4-[methyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1,2-dicarboxylic acid
SMILESCN(C(=O)OCC(Cl)(Cl)Cl)[C@H]1C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C10H13Cl3N2O6/c1-14(9(20)21-4-10(11,12)13)5-2-6(7(16)17)15(3-5)8(18)19/h5-6H,2-4H2,1H3,(H,16,17)(H,18,19)/t5-,6-/m0/s1
InChIKeyMNHWRPPNKUMGGV-WDSKDSINSA-N
XLogP1.63
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.58
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)pyrrolidine-1,2-dicarboxylic acid
CID 76529635
(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid
CID 170451433
(2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54035095
2,2,2-trifluoroethyl N-cyclopropyl-N-methylcarbamate
CID 62068097
2,2,2-trifluoroethyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate
CID 65173697
(2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid
CID 57440863
4-(methylamino)pyrrolidine-1,2-dicarboxylic acid
CID 22181503
(2R,4R)-1-(3-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000057
2,2,2-trichloroethyl N-[4-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cyclopentyl]-N-methylcarbamate
CID 70601169
(2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid
CID 170164416
4-(ethylamino)pyrrolidine-1,2-dicarboxylic acid
CID 175981935
(2S,4R)-4-(2-cyclobutylethyl)pyrrolidine-1,2-dicarboxylic acid
CID 141105885

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[methyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4S)-4-[methyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1,2-dicarboxylic acid (CID 123858956) is (2S,4S)-4-[methyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4S)-4-[methyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4S)-4-[methyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1,2-dicarboxylic acid is CN(C(=O)OCC(Cl)(Cl)Cl)[C@H]1C[C@@H](C(=O)O)N(C(=O)O)C1.
What is the InChIKey of (2S,4S)-4-[methyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is MNHWRPPNKUMGGV-WDSKDSINSA-N. The full InChI is InChI=1S/C10H13Cl3N2O6/c1-14(9(20)21-4-10(11,12)13)5-2-6(7(16)17)15(3-5)8(18)19/h5-6H,2-4H2,1H3,(H,16,17)(H,18,19)/t5-,6-/m0/s1.
What are the key properties of (2S,4S)-4-[methyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1,2-dicarboxylic acid?
(2S,4S)-4-[methyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 363.58 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[methyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 123858956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).