benzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate

C22H33N3O4 — CID 143102515

IUPACbenzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
SMILESCC1CC(C)N(C(=O)C(NC(=O)NCC(=O)OCc2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C22H33N3O4/c1-15-11-16(2)25(13-15)20(27)19(22(3,4)5)24-21(28)23-12-18(26)29-14-17-9-7-6-8-10-17/h6-10,15-16,19H,11-14H2,1-5H3,(H2,23,24,28)
InChIKeyVZBRZBYGIVGSBB-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.70
Rot. Bonds6

About benzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate

benzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate (PubChem CID 143102515) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is benzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
PubChem CID143102515
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Namebenzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
SMILESCC1CC(C)N(C(=O)C(NC(=O)NCC(=O)OCc2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C22H33N3O4/c1-15-11-16(2)25(13-15)20(27)19(22(3,4)5)24-21(28)23-12-18(26)29-14-17-9-7-6-8-10-17/h6-10,15-16,19H,11-14H2,1-5H3,(H2,23,24,28)
InChIKeyVZBRZBYGIVGSBB-UHFFFAOYSA-N
XLogP2.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?
The IUPAC name of benzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate (CID 143102515) is benzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate.
What is the SMILES notation for benzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?
The canonical SMILES for benzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate is CC1CC(C)N(C(=O)C(NC(=O)NCC(=O)OCc2ccccc2)C(C)(C)C)C1.
What is the InChIKey of benzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?
The InChIKey is VZBRZBYGIVGSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-15-11-16(2)25(13-15)20(27)19(22(3,4)5)24-21(28)23-12-18(26)29-14-17-9-7-6-8-10-17/h6-10,15-16,19H,11-14H2,1-5H3,(H2,23,24,28).
What are the key properties of benzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?
benzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate has a molecular weight of 403.52 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate is sourced from PubChem (CID 143102515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).