1-tert-butyl-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea

C13H22N4OS — CID 99874683

IUPAC1-tert-butyl-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea
SMILESCC(C)(C)NC(=O)NC[C@H]1CCCN1c1nccs1
InChIInChI=1S/C13H22N4OS/c1-13(2,3)16-11(18)15-9-10-5-4-7-17(10)12-14-6-8-19-12/h6,8,10H,4-5,7,9H2,1-3H3,(H2,15,16,18)/t10-/m1/s1
InChIKeyOLIRDVYMCUXPNM-SNVBAGLBSA-N
MW282.41 g/mol
LogP2.21
Rot. Bonds3

About 1-tert-butyl-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea

1-tert-butyl-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea (PubChem CID 99874683) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-tert-butyl-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea
PubChem CID99874683
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name1-tert-butyl-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea
SMILESCC(C)(C)NC(=O)NC[C@H]1CCCN1c1nccs1
InChIInChI=1S/C13H22N4OS/c1-13(2,3)16-11(18)15-9-10-5-4-7-17(10)12-14-6-8-19-12/h6,8,10H,4-5,7,9H2,1-3H3,(H2,15,16,18)/t10-/m1/s1
InChIKeyOLIRDVYMCUXPNM-SNVBAGLBSA-N
XLogP2.21
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-tert-butyl-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea (CID 99874683) is 1-tert-butyl-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea is CC(C)(C)NC(=O)NC[C@H]1CCCN1c1nccs1.
What is the InChIKey of 1-tert-butyl-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea?
The InChIKey is OLIRDVYMCUXPNM-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-13(2,3)16-11(18)15-9-10-5-4-7-17(10)12-14-6-8-19-12/h6,8,10H,4-5,7,9H2,1-3H3,(H2,15,16,18)/t10-/m1/s1.
What are the key properties of 1-tert-butyl-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea?
1-tert-butyl-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea has a molecular weight of 282.41 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 99874683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).