[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate

C17H20N2O3 — CID 8544060

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C17H20N2O3/c1-3-12(2)13-6-8-14(9-7-13)19-16(20)11-22-17(21)15-5-4-10-18-15/h4-10,12,18H,3,11H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyJGXLTZPPSGOSOO-LBPRGKRZSA-N
MW300.36 g/mol
LogP3.32
Rot. Bonds6

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate (PubChem CID 8544060) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
PubChem CID8544060
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C17H20N2O3/c1-3-12(2)13-6-8-14(9-7-13)19-16(20)11-22-17(21)15-5-4-10-18-15/h4-10,12,18H,3,11H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyJGXLTZPPSGOSOO-LBPRGKRZSA-N
XLogP3.32
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8543856
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7785327
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2078940
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2479149
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834192
[2-(4-butan-2-ylanilino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
CID 5078667
[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
CID 3616999
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2407772
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488942
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503716
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1H-pyrrole-2-carboxylate
CID 8544696

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate (CID 8544060) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate is CC[C@H](C)c1ccc(NC(=O)COC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is JGXLTZPPSGOSOO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-12(2)13-6-8-14(9-7-13)19-16(20)11-22-17(21)15-5-4-10-18-15/h4-10,12,18H,3,11H2,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8544060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).