methyl 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylate

C17H25N3O4 — CID 150817609

IUPACmethyl 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC[C@@H]2CCCN2C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20-9-5-6-13(20)11-18-12-7-8-14(19-10-12)15(21)23-4/h7-8,10,13,18H,5-6,9,11H2,1-4H3/t13-/m0/s1
InChIKeyKJFLUEVJNKYUOW-ZDUSSCGKSA-N
MW335.40 g/mol
LogP2.68
Rot. Bonds4

About methyl 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylate

methyl 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylate (PubChem CID 150817609) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylate
PubChem CID150817609
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Namemethyl 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC[C@@H]2CCCN2C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20-9-5-6-13(20)11-18-12-7-8-14(19-10-12)15(21)23-4/h7-8,10,13,18H,5-6,9,11H2,1-4H3/t13-/m0/s1
InChIKeyKJFLUEVJNKYUOW-ZDUSSCGKSA-N
XLogP2.68
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylate (CID 150817609) is methyl 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylate is COC(=O)c1ccc(NC[C@@H]2CCCN2C(=O)OC(C)(C)C)cn1.
What is the InChIKey of methyl 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylate?
The InChIKey is KJFLUEVJNKYUOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20-9-5-6-13(20)11-18-12-7-8-14(19-10-12)15(21)23-4/h7-8,10,13,18H,5-6,9,11H2,1-4H3/t13-/m0/s1.
What are the key properties of methyl 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylate?
methyl 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylate is sourced from PubChem (CID 150817609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).