ethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate

C15H24N4O4 — CID 101407047

IUPACethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cnnn1C[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24N4O4/c1-5-22-13(20)12-9-16-17-19(12)10-11-7-6-8-18(11)14(21)23-15(2,3)4/h9,11H,5-8,10H2,1-4H3/t11-/m0/s1
InChIKeyQUWPGKKSDZVGFG-NSHDSACASA-N
MW324.38 g/mol
LogP1.85
Rot. Bonds4

About ethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate

ethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate (PubChem CID 101407047) has the molecular formula C15H24N4O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate
PubChem CID101407047
Molecular FormulaC15H24N4O4
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Nameethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cnnn1C[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24N4O4/c1-5-22-13(20)12-9-16-17-19(12)10-11-7-6-8-18(11)14(21)23-15(2,3)4/h9,11H,5-8,10H2,1-4H3/t11-/m0/s1
InChIKeyQUWPGKKSDZVGFG-NSHDSACASA-N
XLogP1.85
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate (CID 101407047) is ethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate is CCOC(=O)c1cnnn1C[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate?
The InChIKey is QUWPGKKSDZVGFG-NSHDSACASA-N. The full InChI is InChI=1S/C15H24N4O4/c1-5-22-13(20)12-9-16-17-19(12)10-11-7-6-8-18(11)14(21)23-15(2,3)4/h9,11H,5-8,10H2,1-4H3/t11-/m0/s1.
What are the key properties of ethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate?
ethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 101407047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).