tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate

C16H26N4O2 — CID 97176279

IUPACtert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCc1cc(C)nc(NC[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C16H26N4O2/c1-11-8-12(2)19-14(18-11)17-9-13-6-7-20(10-13)15(21)22-16(3,4)5/h8,13H,6-7,9-10H2,1-5H3,(H,17,18,19)/t13-/m1/s1
InChIKeyAPIRSEGCFOTFCA-CYBMUJFWSA-N
MW306.41 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 97176279) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID97176279
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCc1cc(C)nc(NC[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C16H26N4O2/c1-11-8-12(2)19-14(18-11)17-9-13-6-7-20(10-13)15(21)22-16(3,4)5/h8,13H,6-7,9-10H2,1-5H3,(H,17,18,19)/t13-/m1/s1
InChIKeyAPIRSEGCFOTFCA-CYBMUJFWSA-N
XLogP2.76
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 95732016
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CID 95633309
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tert-butyl (3S)-3-[[(S)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97176270
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tert-butyl (3R)-3-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
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tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane
CID 158628843
tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
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tert-butyl (3R)-3-[[[3-(methylamino)quinoxalin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 97167816
tert-butyl 3-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 97176279) is tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate is Cc1cc(C)nc(NC[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is APIRSEGCFOTFCA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-11-8-12(2)19-14(18-11)17-9-13-6-7-20(10-13)15(21)22-16(3,4)5/h8,13H,6-7,9-10H2,1-5H3,(H,17,18,19)/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97176279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).