[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

C21H30N2O4 — CID 8581447

IUPAC[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCC(C)CCC[C@H](C)NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C21H30N2O4/c1-15(2)6-4-7-16(3)22-19(24)14-27-21(26)17-9-11-18(12-10-17)23-13-5-8-20(23)25/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeyIYQWSZMMPRUXPA-INIZCTEOSA-N
MW374.48 g/mol
LogP3.30
Rot. Bonds9

About [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8581447) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8581447
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCC(C)CCC[C@H](C)NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C21H30N2O4/c1-15(2)6-4-7-16(3)22-19(24)14-27-21(26)17-9-11-18(12-10-17)23-13-5-8-20(23)25/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeyIYQWSZMMPRUXPA-INIZCTEOSA-N
XLogP3.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate with MolForge

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Related Compounds

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[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
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(2-anilino-2-oxoethyl) 4-(2-oxopyrrolidin-1-yl)benzoate
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(2-benzamido-2-oxoethyl) 4-(2-oxopyrrolidin-1-yl)benzoate
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[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-(2-oxopiperidin-1-yl)benzoate
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4-(2-oxopyrrolidin-1-yl)-N-propan-2-ylbenzamide
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[2-(2-methylpropylamino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
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[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7953022
[2-(4-ethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 3342322
methyl 2-[[2-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]benzoate
CID 7953013
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 8581447) is [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is CC(C)CCC[C@H](C)NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is IYQWSZMMPRUXPA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15(2)6-4-7-16(3)22-19(24)14-27-21(26)17-9-11-18(12-10-17)23-13-5-8-20(23)25/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,22,24)/t16-/m0/s1.
What are the key properties of [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 374.48 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8581447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).