tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate

C13H19ClN4O2 — CID 71629236

IUPACtert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nccc(Cl)n2)C1
InChIInChI=1S/C13H19ClN4O2/c1-13(2,3)20-12(19)18-7-5-9(8-18)16-11-15-6-4-10(14)17-11/h4,6,9H,5,7-8H2,1-3H3,(H,15,16,17)/t9-/m0/s1
InChIKeyCMIBVRQDTUSAQP-VIFPVBQESA-N
MW298.77 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 71629236) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID71629236
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Nametert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nccc(Cl)n2)C1
InChIInChI=1S/C13H19ClN4O2/c1-13(2,3)20-12(19)18-7-5-9(8-18)16-11-15-6-4-10(14)17-11/h4,6,9H,5,7-8H2,1-3H3,(H,15,16,17)/t9-/m0/s1
InChIKeyCMIBVRQDTUSAQP-VIFPVBQESA-N
XLogP2.55
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 151604611
tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175105607
tert-butyl (3S)-3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 156700306
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate
CID 170611500
tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 118043224
tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 66569909
tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175226437
tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175113338
tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 177305921
tert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate
CID 71629653

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (CID 71629236) is tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2nccc(Cl)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is CMIBVRQDTUSAQP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19ClN4O2/c1-13(2,3)20-12(19)18-7-5-9(8-18)16-11-15-6-4-10(14)17-11/h4,6,9H,5,7-8H2,1-3H3,(H,15,16,17)/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 298.77 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71629236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).