[(2S)-1-(3,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-[(2R)-2-isocyanopyrrolidin-1-yl]methanone

C19H21F2N3O2 — CID 160500533

IUPAC[(2S)-1-(3,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-[(2R)-2-isocyanopyrrolidin-1-yl]methanone
SMILES[C-]#[N+][C@@H]1CCCN1C(=O)[C@@H]1CC(F)(F)CN1C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C19H21F2N3O2/c1-12-6-7-14(9-13(12)2)17(25)24-11-19(20,21)10-15(24)18(26)23-8-4-5-16(23)22-3/h6-7,9,15-16H,4-5,8,10-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyQRSLKFHPEIAEOB-HOTGVXAUSA-N
MW361.39 g/mol
LogP3.02
Rot. Bonds2

About [(2S)-1-(3,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-[(2R)-2-isocyanopyrrolidin-1-yl]methanone

[(2S)-1-(3,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-[(2R)-2-isocyanopyrrolidin-1-yl]methanone (PubChem CID 160500533) has the molecular formula C19H21F2N3O2 and a molecular weight of 361.39 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-[(2R)-2-isocyanopyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-[(2R)-2-isocyanopyrrolidin-1-yl]methanone
PubChem CID160500533
Molecular FormulaC19H21F2N3O2
Molecular Weight361.39 g/mol
Exact Mass361.16
IUPAC Name[(2S)-1-(3,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-[(2R)-2-isocyanopyrrolidin-1-yl]methanone
SMILES[C-]#[N+][C@@H]1CCCN1C(=O)[C@@H]1CC(F)(F)CN1C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C19H21F2N3O2/c1-12-6-7-14(9-13(12)2)17(25)24-11-19(20,21)10-15(24)18(26)23-8-4-5-16(23)22-3/h6-7,9,15-16H,4-5,8,10-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyQRSLKFHPEIAEOB-HOTGVXAUSA-N
XLogP3.02
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-[(2R)-2-isocyanopyrrolidin-1-yl]methanone?
The IUPAC name of [(2S)-1-(3,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-[(2R)-2-isocyanopyrrolidin-1-yl]methanone (CID 160500533) is [(2S)-1-(3,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-[(2R)-2-isocyanopyrrolidin-1-yl]methanone.
What is the SMILES notation for [(2S)-1-(3,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-[(2R)-2-isocyanopyrrolidin-1-yl]methanone?
The canonical SMILES for [(2S)-1-(3,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-[(2R)-2-isocyanopyrrolidin-1-yl]methanone is [C-]#[N+][C@@H]1CCCN1C(=O)[C@@H]1CC(F)(F)CN1C(=O)c1ccc(C)c(C)c1.
What is the InChIKey of [(2S)-1-(3,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-[(2R)-2-isocyanopyrrolidin-1-yl]methanone?
The InChIKey is QRSLKFHPEIAEOB-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H21F2N3O2/c1-12-6-7-14(9-13(12)2)17(25)24-11-19(20,21)10-15(24)18(26)23-8-4-5-16(23)22-3/h6-7,9,15-16H,4-5,8,10-11H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-[(2R)-2-isocyanopyrrolidin-1-yl]methanone?
[(2S)-1-(3,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-[(2R)-2-isocyanopyrrolidin-1-yl]methanone has a molecular weight of 361.39 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-[(2R)-2-isocyanopyrrolidin-1-yl]methanone is sourced from PubChem (CID 160500533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).