(2S,5R)-5-ethyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone

C29H44N4O6 — CID 162182497

IUPAC(2S,5R)-5-ethyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone
SMILESCC[C@@H]1CC[C@@H](C(=O)N2CCN(C(C)=O)[C@H](C)C2)N1.CC[C@@H]1CC[C@@H](C(=O)O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO4.C14H25N3O2/c1-2-12-8-9-13(14(17)18)16(12)15(19)20-10-11-6-4-3-5-7-11;1-4-12-5-6-13(15-12)14(19)16-7-8-17(11(3)18)10(2)9-16/h3-7,12-13H,2,8-10H2,1H3,(H,17,18);10,12-13,15H,4-9H2,1-3H3/t12-,13+;10-,12-,13+/m11/s1
InChIKeyZPFLFUZMLSLORB-UABWUMDMSA-N
MW544.69 g/mol
LogP3.25
Rot. Bonds6

About (2S,5R)-5-ethyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone

(2S,5R)-5-ethyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 162182497) has the molecular formula C29H44N4O6 and a molecular weight of 544.69 g/mol. Its IUPAC name is (2S,5R)-5-ethyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name(2S,5R)-5-ethyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone
PubChem CID162182497
Molecular FormulaC29H44N4O6
Molecular Weight544.69 g/mol
Exact Mass544.33
IUPAC Name(2S,5R)-5-ethyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone
SMILESCC[C@@H]1CC[C@@H](C(=O)N2CCN(C(C)=O)[C@H](C)C2)N1.CC[C@@H]1CC[C@@H](C(=O)O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO4.C14H25N3O2/c1-2-12-8-9-13(14(17)18)16(12)15(19)20-10-11-6-4-3-5-7-11;1-4-12-5-6-13(15-12)14(19)16-7-8-17(11(3)18)10(2)9-16/h3-7,12-13H,2,8-10H2,1H3,(H,17,18);10,12-13,15H,4-9H2,1-3H3/t12-,13+;10-,12-,13+/m11/s1
InChIKeyZPFLFUZMLSLORB-UABWUMDMSA-N
XLogP3.25
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5R)-5-ethyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-5-ethylpyrrolidine-1-carboxylate
CID 58007371
benzyl 4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023009
benzyl (2S)-4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023012
(2R,4S,6R)-4,6-dimethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178202280
benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate
CID 96554961
benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate
CID 23626155
benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate
CID 96554985
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
(2S,6R)-6-(carboxymethyl)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 125455789

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-ethyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of (2S,5R)-5-ethyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone (CID 162182497) is (2S,5R)-5-ethyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for (2S,5R)-5-ethyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for (2S,5R)-5-ethyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone is CC[C@@H]1CC[C@@H](C(=O)N2CCN(C(C)=O)[C@H](C)C2)N1.CC[C@@H]1CC[C@@H](C(=O)O)N1C(=O)OCc1ccccc1.
What is the InChIKey of (2S,5R)-5-ethyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is ZPFLFUZMLSLORB-UABWUMDMSA-N. The full InChI is InChI=1S/C15H19NO4.C14H25N3O2/c1-2-12-8-9-13(14(17)18)16(12)15(19)20-10-11-6-4-3-5-7-11;1-4-12-5-6-13(15-12)14(19)16-7-8-17(11(3)18)10(2)9-16/h3-7,12-13H,2,8-10H2,1H3,(H,17,18);10,12-13,15H,4-9H2,1-3H3/t12-,13+;10-,12-,13+/m11/s1.
What are the key properties of (2S,5R)-5-ethyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone?
(2S,5R)-5-ethyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 544.69 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-ethyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 162182497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).