[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamic acid

C9H13FN4O2 — CID 170167660

IUPAC[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamic acid
SMILESCn1ccnc1N1C[C@H](NC(=O)O)[C@@H](F)C1
InChIInChI=1S/C9H13FN4O2/c1-13-3-2-11-8(13)14-4-6(10)7(5-14)12-9(15)16/h2-3,6-7,12H,4-5H2,1H3,(H,15,16)/t6-,7-/m0/s1
InChIKeyAMCKKNGRESRLHA-BQBZGAKWSA-N
MW228.23 g/mol
LogP0.21
Rot. Bonds2

About [(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamic acid

[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamic acid (PubChem CID 170167660) has the molecular formula C9H13FN4O2 and a molecular weight of 228.23 g/mol. Its IUPAC name is [(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamic acid
PubChem CID170167660
Molecular FormulaC9H13FN4O2
Molecular Weight228.23 g/mol
Exact Mass228.10
IUPAC Name[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamic acid
SMILESCn1ccnc1N1C[C@H](NC(=O)O)[C@@H](F)C1
InChIInChI=1S/C9H13FN4O2/c1-13-3-2-11-8(13)14-4-6(10)7(5-14)12-9(15)16/h2-3,6-7,12H,4-5H2,1H3,(H,15,16)/t6-,7-/m0/s1
InChIKeyAMCKKNGRESRLHA-BQBZGAKWSA-N
XLogP0.21
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamic acid 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 [(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamic acid (CID 170167660) is [(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamic acid is Cn1ccnc1N1C[C@H](NC(=O)O)[C@@H](F)C1.
What is the InChIKey of [(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is AMCKKNGRESRLHA-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H13FN4O2/c1-13-3-2-11-8(13)14-4-6(10)7(5-14)12-9(15)16/h2-3,6-7,12H,4-5H2,1H3,(H,15,16)/t6-,7-/m0/s1.
What are the key properties of [(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamic acid?
[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 228.23 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 170167660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).