1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]ethanone

C20H33FN4O — CID 58477029

IUPAC1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]ethanone
SMILES[C-]#[N+][C@@H]1C[C@H](F)CN1C(=O)CN[C@@]1(C)CC[C@@H](CN2CCCC2)C1(C)C
InChIInChI=1S/C20H33FN4O/c1-19(2)15(13-24-9-5-6-10-24)7-8-20(19,3)23-12-18(26)25-14-16(21)11-17(25)22-4/h15-17,23H,5-14H2,1-3H3/t15-,16-,17-,20-/m0/s1
InChIKeyKIWLQXCULUCMAJ-BOSXTWCSSA-N
MW364.51 g/mol
LogP2.68
Rot. Bonds5

About 1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]ethanone

1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]ethanone (PubChem CID 58477029) has the molecular formula C20H33FN4O and a molecular weight of 364.51 g/mol. Its IUPAC name is 1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]ethanone
PubChem CID58477029
Molecular FormulaC20H33FN4O
Molecular Weight364.51 g/mol
Exact Mass364.26
IUPAC Name1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]ethanone
SMILES[C-]#[N+][C@@H]1C[C@H](F)CN1C(=O)CN[C@@]1(C)CC[C@@H](CN2CCCC2)C1(C)C
InChIInChI=1S/C20H33FN4O/c1-19(2)15(13-24-9-5-6-10-24)7-8-20(19,3)23-12-18(26)25-14-16(21)11-17(25)22-4/h15-17,23H,5-14H2,1-3H3/t15-,16-,17-,20-/m0/s1
InChIKeyKIWLQXCULUCMAJ-BOSXTWCSSA-N
XLogP2.68
TPSA39.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]ethanone 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 1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]ethanone?
The IUPAC name of 1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]ethanone (CID 58477029) is 1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]ethanone.
What is the SMILES notation for 1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]ethanone?
The canonical SMILES for 1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]ethanone is [C-]#[N+][C@@H]1C[C@H](F)CN1C(=O)CN[C@@]1(C)CC[C@@H](CN2CCCC2)C1(C)C.
What is the InChIKey of 1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]ethanone?
The InChIKey is KIWLQXCULUCMAJ-BOSXTWCSSA-N. The full InChI is InChI=1S/C20H33FN4O/c1-19(2)15(13-24-9-5-6-10-24)7-8-20(19,3)23-12-18(26)25-14-16(21)11-17(25)22-4/h15-17,23H,5-14H2,1-3H3/t15-,16-,17-,20-/m0/s1.
What are the key properties of 1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]ethanone?
1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]ethanone has a molecular weight of 364.51 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]ethanone is sourced from PubChem (CID 58477029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).