(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl fluoride

C18H29FN2O3 — CID 88861014

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl fluoride
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)F)C1CCCCC1
InChIInChI=1S/C18H29FN2O3/c1-3-12(2)17(23)20-15(13-8-5-4-6-9-13)18(24)21-11-7-10-14(21)16(19)22/h12-15H,3-11H2,1-2H3,(H,20,23)/t12-,14+,15+/m1/s1
InChIKeyPISIHWVMLCHUTA-SNPRPXQTSA-N
MW340.44 g/mol
LogP2.58
Rot. Bonds6

About (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl fluoride

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl fluoride (PubChem CID 88861014) has the molecular formula C18H29FN2O3 and a molecular weight of 340.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl fluoride.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl fluoride
PubChem CID88861014
Molecular FormulaC18H29FN2O3
Molecular Weight340.44 g/mol
Exact Mass340.22
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl fluoride
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)F)C1CCCCC1
InChIInChI=1S/C18H29FN2O3/c1-3-12(2)17(23)20-15(13-8-5-4-6-9-13)18(24)21-11-7-10-14(21)16(19)22/h12-15H,3-11H2,1-2H3,(H,20,23)/t12-,14+,15+/m1/s1
InChIKeyPISIHWVMLCHUTA-SNPRPXQTSA-N
XLogP2.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl fluoride?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl fluoride (CID 88861014) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl fluoride.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl fluoride?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl fluoride is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)F)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl fluoride?
The InChIKey is PISIHWVMLCHUTA-SNPRPXQTSA-N. The full InChI is InChI=1S/C18H29FN2O3/c1-3-12(2)17(23)20-15(13-8-5-4-6-9-13)18(24)21-11-7-10-14(21)16(19)22/h12-15H,3-11H2,1-2H3,(H,20,23)/t12-,14+,15+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl fluoride?
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl fluoride has a molecular weight of 340.44 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl fluoride is sourced from PubChem (CID 88861014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).