(2R)-2-amino-1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butan-1-one

C18H24FN3O5S2 — CID 58735775

IUPAC(2R)-2-amino-1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butan-1-one
SMILES[C-]#[N+][C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)C(C)(C)S(=O)(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H24FN3O5S2/c1-18(2,16(20)17(23)22-10-13(19)9-15(22)21-3)29(26,27)11-12-5-7-14(8-6-12)28(4,24)25/h5-8,13,15-16H,9-11,20H2,1-2,4H3/t13-,15-,16+/m0/s1
InChIKeyCBCGGALDSAALFP-CWRNSKLLSA-N
MW445.54 g/mol
LogP0.93
Rot. Bonds6

About (2R)-2-amino-1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butan-1-one

(2R)-2-amino-1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butan-1-one (PubChem CID 58735775) has the molecular formula C18H24FN3O5S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is (2R)-2-amino-1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butan-1-one
PubChem CID58735775
Molecular FormulaC18H24FN3O5S2
Molecular Weight445.54 g/mol
Exact Mass445.11
IUPAC Name(2R)-2-amino-1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butan-1-one
SMILES[C-]#[N+][C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)C(C)(C)S(=O)(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H24FN3O5S2/c1-18(2,16(20)17(23)22-10-13(19)9-15(22)21-3)29(26,27)11-12-5-7-14(8-6-12)28(4,24)25/h5-8,13,15-16H,9-11,20H2,1-2,4H3/t13-,15-,16+/m0/s1
InChIKeyCBCGGALDSAALFP-CWRNSKLLSA-N
XLogP0.93
TPSA118.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2R)-2-amino-1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butan-1-one?
The IUPAC name of (2R)-2-amino-1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butan-1-one (CID 58735775) is (2R)-2-amino-1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butan-1-one is [C-]#[N+][C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)C(C)(C)S(=O)(=O)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-amino-1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butan-1-one?
The InChIKey is CBCGGALDSAALFP-CWRNSKLLSA-N. The full InChI is InChI=1S/C18H24FN3O5S2/c1-18(2,16(20)17(23)22-10-13(19)9-15(22)21-3)29(26,27)11-12-5-7-14(8-6-12)28(4,24)25/h5-8,13,15-16H,9-11,20H2,1-2,4H3/t13-,15-,16+/m0/s1.
What are the key properties of (2R)-2-amino-1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butan-1-one?
(2R)-2-amino-1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butan-1-one has a molecular weight of 445.54 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-methyl-3-[(4-methylsulfonylphenyl)methylsulfonyl]butan-1-one is sourced from PubChem (CID 58735775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).