benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid

C22H30N2O6 — CID 87136201

IUPACbenzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid
SMILESCC(C)C(=O)O.O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22N2O4.C4H8O2/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14;1-3(2)4(5)6/h1-3,6-7,12,15-16H,4-5,8-11,13H2;3H,1-2H3,(H,5,6)/t15-,16-;/m0./s1
InChIKeyPITHZQOPOOLJES-MOGJOVFKSA-N
MW418.49 g/mol
LogP2.70
Rot. Bonds5

About benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid

benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid (PubChem CID 87136201) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid
PubChem CID87136201
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Namebenzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid
SMILESCC(C)C(=O)O.O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22N2O4.C4H8O2/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14;1-3(2)4(5)6/h1-3,6-7,12,15-16H,4-5,8-11,13H2;3H,1-2H3,(H,5,6)/t15-,16-;/m0./s1
InChIKeyPITHZQOPOOLJES-MOGJOVFKSA-N
XLogP2.70
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
CID 22853357
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
benzyl 2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3556516
benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 22860055
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate
CID 59850464
benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid?
The IUPAC name of benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid (CID 87136201) is benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid.
What is the SMILES notation for benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid?
The canonical SMILES for benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid is CC(C)C(=O)O.O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid?
The InChIKey is PITHZQOPOOLJES-MOGJOVFKSA-N. The full InChI is InChI=1S/C18H22N2O4.C4H8O2/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14;1-3(2)4(5)6/h1-3,6-7,12,15-16H,4-5,8-11,13H2;3H,1-2H3,(H,5,6)/t15-,16-;/m0./s1.
What are the key properties of benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid?
benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid has a molecular weight of 418.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid is sourced from PubChem (CID 87136201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).