tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate

C16H26N4O2 — CID 107242512

IUPACtert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCc1nccc(CNCC2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C16H26N4O2/c1-12-18-7-5-14(19-12)10-17-9-13-6-8-20(11-13)15(21)22-16(2,3)4/h5,7,13,17H,6,8-11H2,1-4H3
InChIKeyAOMAFBFURDBTDK-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 107242512) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID107242512
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCc1nccc(CNCC2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C16H26N4O2/c1-12-18-7-5-14(19-12)10-17-9-13-6-8-20(11-13)15(21)22-16(2,3)4/h5,7,13,17H,6,8-11H2,1-4H3
InChIKeyAOMAFBFURDBTDK-UHFFFAOYSA-N
XLogP2.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 97176279
tert-butyl (3R)-3-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176740
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate (CID 107242512) is tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate is Cc1nccc(CNCC2CCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is AOMAFBFURDBTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12-18-7-5-14(19-12)10-17-9-13-6-8-20(11-13)15(21)22-16(2,3)4/h5,7,13,17H,6,8-11H2,1-4H3.
What are the key properties of tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107242512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).