tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

C13H18ClFN4O2 — CID 86667413

IUPACtert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C13H18ClFN4O2/c1-13(2,3)21-12(20)19-5-4-8(7-19)17-10-9(15)6-16-11(14)18-10/h6,8H,4-5,7H2,1-3H3,(H,16,17,18)/t8-/m0/s1
InChIKeyWXOHJUZHTYDFHU-QMMMGPOBSA-N
MW316.76 g/mol
LogP2.69
Rot. Bonds2

About tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 86667413) has the molecular formula C13H18ClFN4O2 and a molecular weight of 316.76 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
PubChem CID86667413
Molecular FormulaC13H18ClFN4O2
Molecular Weight316.76 g/mol
Exact Mass316.11
IUPAC Nametert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C13H18ClFN4O2/c1-13(2,3)21-12(20)19-5-4-8(7-19)17-10-9(15)6-16-11(14)18-10/h6,8H,4-5,7H2,1-3H3,(H,16,17,18)/t8-/m0/s1
InChIKeyWXOHJUZHTYDFHU-QMMMGPOBSA-N
XLogP2.69
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[(2-aminopyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 49857009
3-[2-[[(1S)-1-cyclopropylethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one
CID 89490029
US10647686, Example 1
CID 114518258
3-(2-{[4-(Dimethylamino)-5-fluoropyrimidin-2-YL]amino}ethyl)-1,3-oxazolidin-2-one
CID 72906073
(S)-[1-(5-bromopyrimidin-2-yl)-pyrrolidin-3-yl]-carbamic acid tert-butyl ester
CID 66854295
tert-Butyl 4-((2-chloropyrimidin-4-yl)amino)piperidine-1-carboxylate
CID 22309647
tert-butyl N-[2-(5-fluoropyrimidin-2-yl)propan-2-yl]carbamate
CID 167721913
Carbamic acid, N-(1-(2-chloro-5-fluoro-4-pyrimidinyl)-4-piperidinyl)-, 1,1-dimethylethyl ester
CID 56763778
tert-butyl N-[[(2R)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97174520
tert-butyl N-[[(2R)-1-(2-methylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97788244
tert-butyl (2S)-2-[4-(propylcarbamoylamino)pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 164637311
tert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 15729881

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate (CID 86667413) is tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is WXOHJUZHTYDFHU-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18ClFN4O2/c1-13(2,3)21-12(20)19-5-4-8(7-19)17-10-9(15)6-16-11(14)18-10/h6,8H,4-5,7H2,1-3H3,(H,16,17,18)/t8-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 316.76 g/mol, XLogP of 2.69, 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-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86667413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).