(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-methoxypyrrolidine-2-carboxamide

C13H20F2N2O3 — CID 128983815

IUPAC(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(C(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H20F2N2O3/c1-20-9-6-10(11(16)18)17(7-9)12(19)8-2-4-13(14,15)5-3-8/h8-10H,2-7H2,1H3,(H2,16,18)/t9-,10-/m0/s1
InChIKeyRWRUWIHDBCTWMH-UWVGGRQHSA-N
MW290.31 g/mol
LogP0.91
Rot. Bonds3

About (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-methoxypyrrolidine-2-carboxamide

(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-methoxypyrrolidine-2-carboxamide (PubChem CID 128983815) has the molecular formula C13H20F2N2O3 and a molecular weight of 290.31 g/mol. Its IUPAC name is (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-methoxypyrrolidine-2-carboxamide
PubChem CID128983815
Molecular FormulaC13H20F2N2O3
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(C(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H20F2N2O3/c1-20-9-6-10(11(16)18)17(7-9)12(19)8-2-4-13(14,15)5-3-8/h8-10H,2-7H2,1H3,(H2,16,18)/t9-,10-/m0/s1
InChIKeyRWRUWIHDBCTWMH-UWVGGRQHSA-N
XLogP0.91
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-methoxypyrrolidine-2-carboxamide (CID 128983815) is (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-methoxypyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(N)=O)N(C(=O)C2CCC(F)(F)CC2)C1.
What is the InChIKey of (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is RWRUWIHDBCTWMH-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H20F2N2O3/c1-20-9-6-10(11(16)18)17(7-9)12(19)8-2-4-13(14,15)5-3-8/h8-10H,2-7H2,1H3,(H2,16,18)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-methoxypyrrolidine-2-carboxamide?
(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 290.31 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 128983815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).