ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate

C17H20N2O4 — CID 170735608

IUPACethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(O[C@@H](C)c2ccccc2)c(C(=O)NC)[nH]1
InChIInChI=1S/C17H20N2O4/c1-4-22-17(21)13-10-14(15(19-13)16(20)18-3)23-11(2)12-8-6-5-7-9-12/h5-11,19H,4H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeySHXLLKLPYDTCQE-NSHDSACASA-N
MW316.36 g/mol
LogP2.69
Rot. Bonds6

About ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate

ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate (PubChem CID 170735608) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate
PubChem CID170735608
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(O[C@@H](C)c2ccccc2)c(C(=O)NC)[nH]1
InChIInChI=1S/C17H20N2O4/c1-4-22-17(21)13-10-14(15(19-13)16(20)18-3)23-11(2)12-8-6-5-7-9-12/h5-11,19H,4H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeySHXLLKLPYDTCQE-NSHDSACASA-N
XLogP2.69
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[1-(4-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
CID 170735399
ethyl 4-[1-(4-ethynylphenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
CID 170735485
2-N-methyl-3-(1-phenylethoxy)-5-N-propan-2-yl-1H-pyrrole-2,5-dicarboxamide
CID 174177876
ethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
CID 170735620
5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735431
2-N-methyl-5-N-(oxetan-3-yl)-3-(1-phenylethoxy)-1H-pyrrole-2,5-dicarboxamide
CID 170735550
5-N-(3,3-difluorocyclobutyl)-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735617
5-N-(4-hydroxycyclohexyl)-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 174178510
5-N-[(1S,3S)-3-hydroxycyclopentyl]-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735592
5-N-ethyl-3-[(1R)-1-(3-methoxyphenyl)ethoxy]-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735483
3-[1-(4-cyanophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735497
5-N-ethyl-2-N-methyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735599

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate (CID 170735608) is ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(O[C@@H](C)c2ccccc2)c(C(=O)NC)[nH]1.
What is the InChIKey of ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate?
The InChIKey is SHXLLKLPYDTCQE-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-22-17(21)13-10-14(15(19-13)16(20)18-3)23-11(2)12-8-6-5-7-9-12/h5-11,19H,4H2,1-3H3,(H,18,20)/t11-/m0/s1.
What are the key properties of ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate?
ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 170735608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).