benzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate

C18H24N2O4 — CID 161057627

IUPACbenzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)C(=O)NCC(=O)C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H24N2O4/c1-13(2)17(22)19-10-16(21)15-8-9-20(11-15)18(23)24-12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,19,22)
InChIKeyWTBSINJNRQJVFL-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.99
Rot. Bonds6

About benzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate

benzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate (PubChem CID 161057627) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is benzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate
PubChem CID161057627
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namebenzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)C(=O)NCC(=O)C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H24N2O4/c1-13(2)17(22)19-10-16(21)15-8-9-20(11-15)18(23)24-12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,19,22)
InChIKeyWTBSINJNRQJVFL-UHFFFAOYSA-N
XLogP1.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 155295084
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
benzyl 3-[(3-amino-2-hydroxy-3-oxopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 154865844
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidine-1-carboxylate
CID 3776046
benzyl 4-[[(2S)-2-aminopropanoyl]amino]piperidine-1-carboxylate
CID 66564858
benzyl 3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 83855176
benzyl 4-[[(1S)-1-cyclopropylethyl]carbamoyl]piperidine-1-carboxylate
CID 94177956
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate (CID 161057627) is benzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate is CC(C)C(=O)NCC(=O)C1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate?
The InChIKey is WTBSINJNRQJVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-13(2)17(22)19-10-16(21)15-8-9-20(11-15)18(23)24-12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,19,22).
What are the key properties of benzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate?
benzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 161057627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).