methyl 5-[[(R)-cyano-[(3R)-oxolan-3-yl]methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

C16H21N3O4 — CID 94824534

IUPACmethyl 5-[[(R)-cyano-[(3R)-oxolan-3-yl]methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)N[C@@H](C#N)[C@H]2CCOC2)c(C)c1C(=O)OC
InChIInChI=1S/C16H21N3O4/c1-4-11-13(16(21)22-3)9(2)14(18-11)15(20)19-12(7-17)10-5-6-23-8-10/h10,12,18H,4-6,8H2,1-3H3,(H,19,20)/t10-,12-/m0/s1
InChIKeyMNJSFOPDHNEXRQ-JQWIXIFHSA-N
MW319.36 g/mol
LogP1.33
Rot. Bonds5

About methyl 5-[[(R)-cyano-[(3R)-oxolan-3-yl]methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-[[(R)-cyano-[(3R)-oxolan-3-yl]methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 94824534) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 5-[[(R)-cyano-[(3R)-oxolan-3-yl]methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(R)-cyano-[(3R)-oxolan-3-yl]methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID94824534
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Namemethyl 5-[[(R)-cyano-[(3R)-oxolan-3-yl]methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)N[C@@H](C#N)[C@H]2CCOC2)c(C)c1C(=O)OC
InChIInChI=1S/C16H21N3O4/c1-4-11-13(16(21)22-3)9(2)14(18-11)15(20)19-12(7-17)10-5-6-23-8-10/h10,12,18H,4-6,8H2,1-3H3,(H,19,20)/t10-,12-/m0/s1
InChIKeyMNJSFOPDHNEXRQ-JQWIXIFHSA-N
XLogP1.33
TPSA104.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[(R)-cyano-[(3R)-oxolan-3-yl]methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[(S)-cyano-[(3R)-oxolan-3-yl]methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 94824535
methyl 5-[[cyano(oxolan-3-yl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 51108230
methyl 5-(1-cyclopropylethylcarbamoyl)-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 47123942
methyl 2-ethyl-5-[ethyl-[[(3R)-oxolan-3-yl]methyl]carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 94815157
methyl 5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 134045726
methyl 2-ethyl-5-(ethylcarbamoyl)-4-methyl-1H-pyrrole-3-carboxylate
CID 47123246
methyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 55862478
5-ethyl-4-methoxycarbonyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
methyl 2-ethyl-4-methyl-5-[[(2S)-4-methyl-2-morpholin-4-ylpentyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 51909679
methyl 5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 31284498
methyl 2-ethyl-4-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 35070861
methyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 51315314

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(R)-cyano-[(3R)-oxolan-3-yl]methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[(R)-cyano-[(3R)-oxolan-3-yl]methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (CID 94824534) is methyl 5-[[(R)-cyano-[(3R)-oxolan-3-yl]methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[(R)-cyano-[(3R)-oxolan-3-yl]methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[(R)-cyano-[(3R)-oxolan-3-yl]methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)N[C@@H](C#N)[C@H]2CCOC2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[[(R)-cyano-[(3R)-oxolan-3-yl]methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is MNJSFOPDHNEXRQ-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-4-11-13(16(21)22-3)9(2)14(18-11)15(20)19-12(7-17)10-5-6-23-8-10/h10,12,18H,4-6,8H2,1-3H3,(H,19,20)/t10-,12-/m0/s1.
What are the key properties of methyl 5-[[(R)-cyano-[(3R)-oxolan-3-yl]methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-[[(R)-cyano-[(3R)-oxolan-3-yl]methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(R)-cyano-[(3R)-oxolan-3-yl]methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 94824534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).