ethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate

C16H23N3O3S — CID 124614156

IUPACethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)csc1NC(=O)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C16H23N3O3S/c1-3-22-15(20)13-11(2)10-23-14(13)17-16(21)19-8-7-18-6-4-5-12(18)9-19/h10,12H,3-9H2,1-2H3,(H,17,21)/t12-/m0/s1
InChIKeyZSSUUMYSNOJLNO-LBPRGKRZSA-N
MW337.45 g/mol
LogP2.55
Rot. Bonds3

About ethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate

ethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 124614156) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is ethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID124614156
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Nameethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)csc1NC(=O)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C16H23N3O3S/c1-3-22-15(20)13-11(2)10-23-14(13)17-16(21)19-8-7-18-6-4-5-12(18)9-19/h10,12H,3-9H2,1-2H3,(H,17,21)/t12-/m0/s1
InChIKeyZSSUUMYSNOJLNO-LBPRGKRZSA-N
XLogP2.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(cyclobutylcarbamoylamino)-4-methylthiophene-3-carboxylate
CID 134366408
ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2777457
ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 95302377
ethyl 2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate
CID 59636673
ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate
CID 79945645
ethyl 4-(furan-2-yl)-2-[[2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 78899551
ethyl 2-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104471
ethyl 1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
CID 42885610
ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
CID 31899538
ethyl 2-[(2,2-dichloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2777458
methyl 2-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17276236
ethyl 2-[(2-methoxycyclopropyl)carbamoylamino]-4-methylthiophene-3-carboxylate
CID 134366435

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate (CID 124614156) is ethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(C)csc1NC(=O)N1CCN2CCC[C@H]2C1.
What is the InChIKey of ethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is ZSSUUMYSNOJLNO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-3-22-15(20)13-11(2)10-23-14(13)17-16(21)19-8-7-18-6-4-5-12(18)9-19/h10,12H,3-9H2,1-2H3,(H,17,21)/t12-/m0/s1.
What are the key properties of ethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 337.45 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 124614156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).