[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C14H19N3O5 — CID 9385980

IUPAC[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC[C@@H](C)NC(=O)NC(=O)COC(=O)c1cc(C(C)=O)c[nH]1
InChIInChI=1S/C14H19N3O5/c1-4-8(2)16-14(21)17-12(19)7-22-13(20)11-5-10(6-15-11)9(3)18/h5-6,8,15H,4,7H2,1-3H3,(H2,16,17,19,21)/t8-/m1/s1
InChIKeyNGWOLMDHHGSBML-MRVPVSSYSA-N
MW309.32 g/mol
LogP1.00
Rot. Bonds6

About [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385980) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385980
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC[C@@H](C)NC(=O)NC(=O)COC(=O)c1cc(C(C)=O)c[nH]1
InChIInChI=1S/C14H19N3O5/c1-4-8(2)16-14(21)17-12(19)7-22-13(20)11-5-10(6-15-11)9(3)18/h5-6,8,15H,4,7H2,1-3H3,(H2,16,17,19,21)/t8-/m1/s1
InChIKeyNGWOLMDHHGSBML-MRVPVSSYSA-N
XLogP1.00
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

2-(4-acetylphenoxy)-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 7763913
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chlorobenzoate
CID 7775896
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate
CID 8612636
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771951
[2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385461
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-bromobenzoate
CID 7775435
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386137
[2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385635
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651386
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702748
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927306
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927308

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385980) is [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is CC[C@@H](C)NC(=O)NC(=O)COC(=O)c1cc(C(C)=O)c[nH]1.
What is the InChIKey of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is NGWOLMDHHGSBML-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-4-8(2)16-14(21)17-12(19)7-22-13(20)11-5-10(6-15-11)9(3)18/h5-6,8,15H,4,7H2,1-3H3,(H2,16,17,19,21)/t8-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).