(2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C19H25NO7 — CID 140516574

IUPAC(2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CO[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H25NO7/c1-19(2,3)27-16(21)12-25-14-9-15(17(22)23)20(10-14)18(24)26-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyILFHPSSPWSLXLV-CABCVRRESA-N
MW379.41 g/mol
LogP2.21
Rot. Bonds6

About (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 140516574) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID140516574
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name(2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CO[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H25NO7/c1-19(2,3)27-16(21)12-25-14-9-15(17(22)23)20(10-14)18(24)26-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyILFHPSSPWSLXLV-CABCVRRESA-N
XLogP2.21
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
N-(Carbobenzyloxy)-DL-proline
CID 232388
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
N-Carbobenzyloxy-4-keto-L-proline
CID 11076282
1-(2-{[(Benzyloxy)carbonyl]amino}propanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 3236545
1-[2-(1-Carboxy-3-phenyl-propoxy)-propionyl]-pyrrolidine-2-carboxylic acid
CID 44459545
(S,S)-1-[2-(1-Ethoxycarbonyl-3-phenyl-propoxy)-propionyl]-pyrrolidine-2-carboxylic acid
CID 44459908
(R)-1-((Benzyloxy)carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 66750957
1-Tert-butyl 2-(2-oxo-2-phenylethyl) 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 2884122

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 140516574) is (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)CO[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is ILFHPSSPWSLXLV-CABCVRRESA-N. The full InChI is InChI=1S/C19H25NO7/c1-19(2,3)27-16(21)12-25-14-9-15(17(22)23)20(10-14)18(24)26-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 379.41 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140516574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).