tert-butyl N-[(3S)-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]carbamate

C13H19BrN4O2 — CID 66854295

IUPACtert-butyl N-[(3S)-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ncc(Br)cn2)C1
InChIInChI=1S/C13H19BrN4O2/c1-13(2,3)20-12(19)17-10-4-5-18(8-10)11-15-6-9(14)7-16-11/h6-7,10H,4-5,8H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKeyHMAASRYPXUAXNY-JTQLQIEISA-N
MW343.23 g/mol
LogP2.34
Rot. Bonds2

About tert-butyl N-[(3S)-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]carbamate (PubChem CID 66854295) has the molecular formula C13H19BrN4O2 and a molecular weight of 343.23 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]carbamate
PubChem CID66854295
Molecular FormulaC13H19BrN4O2
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Nametert-butyl N-[(3S)-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ncc(Br)cn2)C1
InChIInChI=1S/C13H19BrN4O2/c1-13(2,3)20-12(19)17-10-4-5-18(8-10)11-15-6-9(14)7-16-11/h6-7,10H,4-5,8H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKeyHMAASRYPXUAXNY-JTQLQIEISA-N
XLogP2.34
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3S)-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]carbamate (CID 66854295) is tert-butyl N-[(3S)-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2ncc(Br)cn2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is HMAASRYPXUAXNY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19BrN4O2/c1-13(2,3)20-12(19)17-10-4-5-18(8-10)11-15-6-9(14)7-16-11/h6-7,10H,4-5,8H2,1-3H3,(H,17,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 343.23 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 66854295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).