tert-butyl N-[(3S,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate

C14H23FN4O2 — CID 169218977

IUPACtert-butyl N-[(3S,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate
SMILESCc1cn(C)c(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](F)C2)n1
InChIInChI=1S/C14H23FN4O2/c1-9-6-18(5)12(16-9)19-7-10(15)11(8-19)17-13(20)21-14(2,3)4/h6,10-11H,7-8H2,1-5H3,(H,17,20)/t10-,11-/m0/s1
InChIKeyRHWVPWPMQYVHTI-QWRGUYRKSA-N
MW298.36 g/mol
LogP1.78
Rot. Bonds2

About tert-butyl N-[(3S,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate (PubChem CID 169218977) has the molecular formula C14H23FN4O2 and a molecular weight of 298.36 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate
PubChem CID169218977
Molecular FormulaC14H23FN4O2
Molecular Weight298.36 g/mol
Exact Mass298.18
IUPAC Nametert-butyl N-[(3S,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate
SMILESCc1cn(C)c(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](F)C2)n1
InChIInChI=1S/C14H23FN4O2/c1-9-6-18(5)12(16-9)19-7-10(15)11(8-19)17-13(20)21-14(2,3)4/h6,10-11H,7-8H2,1-5H3,(H,17,20)/t10-,11-/m0/s1
InChIKeyRHWVPWPMQYVHTI-QWRGUYRKSA-N
XLogP1.78
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3S,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-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,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate (CID 169218977) is tert-butyl N-[(3S,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate is Cc1cn(C)c(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](F)C2)n1.
What is the InChIKey of tert-butyl N-[(3S,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate?
The InChIKey is RHWVPWPMQYVHTI-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H23FN4O2/c1-9-6-18(5)12(16-9)19-7-10(15)11(8-19)17-13(20)21-14(2,3)4/h6,10-11H,7-8H2,1-5H3,(H,17,20)/t10-,11-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate has a molecular weight of 298.36 g/mol, XLogP of 1.78, 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,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate is sourced from PubChem (CID 169218977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).