[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

C19H22N2O5 — CID 9062553

IUPAC[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)NC(=O)[C@H](C)OC(=O)c1cc(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C19H22N2O5/c1-12-10-16(13(2)21(12)11-15-8-6-5-7-9-15)18(23)26-14(3)17(22)20-19(24)25-4/h5-10,14H,11H2,1-4H3,(H,20,22,24)/t14-/m0/s1
InChIKeySPQPOBTYRXLOLW-AWEZNQCLSA-N
MW358.39 g/mol
LogP2.58
Rot. Bonds5

About [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 9062553) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID9062553
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)NC(=O)[C@H](C)OC(=O)c1cc(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C19H22N2O5/c1-12-10-16(13(2)21(12)11-15-8-6-5-7-9-15)18(23)26-14(3)17(22)20-19(24)25-4/h5-10,14H,11H2,1-4H3,(H,20,22,24)/t14-/m0/s1
InChIKeySPQPOBTYRXLOLW-AWEZNQCLSA-N
XLogP2.58
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672425
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062563
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062600
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 46819165
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672321
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 46819171
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 51564697
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8782395
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672366
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732261

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (CID 9062553) is [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is COC(=O)NC(=O)[C@H](C)OC(=O)c1cc(C)n(Cc2ccccc2)c1C.
What is the InChIKey of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is SPQPOBTYRXLOLW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-12-10-16(13(2)21(12)11-15-8-6-5-7-9-15)18(23)26-14(3)17(22)20-19(24)25-4/h5-10,14H,11H2,1-4H3,(H,20,22,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 9062553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).