(4S)-1-[2-(4,4-difluorocyclohexyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]-4-methylpyrrolidine-2-carboxylic acid

C20H32F2N2O4 — CID 89058041

IUPAC(4S)-1-[2-(4,4-difluorocyclohexyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]-4-methylpyrrolidine-2-carboxylic acid
SMILESC=C(NC(C(=O)N1C[C@@H](C)CC1C(=O)O)C1CCC(F)(F)CC1)OC(C)(C)C
InChIInChI=1S/C20H32F2N2O4/c1-12-10-15(18(26)27)24(11-12)17(25)16(23-13(2)28-19(3,4)5)14-6-8-20(21,22)9-7-14/h12,14-16,23H,2,6-11H2,1,3-5H3,(H,26,27)/t12-,15?,16?/m0/s1
InChIKeyWZHXNTKERCMFIQ-JQRITLKVSA-N
MW402.48 g/mol
LogP3.38
Rot. Bonds6

About (4S)-1-[2-(4,4-difluorocyclohexyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]-4-methylpyrrolidine-2-carboxylic acid

(4S)-1-[2-(4,4-difluorocyclohexyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 89058041) has the molecular formula C20H32F2N2O4 and a molecular weight of 402.48 g/mol. Its IUPAC name is (4S)-1-[2-(4,4-difluorocyclohexyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-[2-(4,4-difluorocyclohexyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]-4-methylpyrrolidine-2-carboxylic acid
PubChem CID89058041
Molecular FormulaC20H32F2N2O4
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Name(4S)-1-[2-(4,4-difluorocyclohexyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]-4-methylpyrrolidine-2-carboxylic acid
SMILESC=C(NC(C(=O)N1C[C@@H](C)CC1C(=O)O)C1CCC(F)(F)CC1)OC(C)(C)C
InChIInChI=1S/C20H32F2N2O4/c1-12-10-15(18(26)27)24(11-12)17(25)16(23-13(2)28-19(3,4)5)14-6-8-20(21,22)9-7-14/h12,14-16,23H,2,6-11H2,1,3-5H3,(H,26,27)/t12-,15?,16?/m0/s1
InChIKeyWZHXNTKERCMFIQ-JQRITLKVSA-N
XLogP3.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-(4,4-difluorocyclohexyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]-4-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (4S)-1-[2-(4,4-difluorocyclohexyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]-4-methylpyrrolidine-2-carboxylic acid (CID 89058041) is (4S)-1-[2-(4,4-difluorocyclohexyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]-4-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4S)-1-[2-(4,4-difluorocyclohexyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]-4-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (4S)-1-[2-(4,4-difluorocyclohexyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]-4-methylpyrrolidine-2-carboxylic acid is C=C(NC(C(=O)N1C[C@@H](C)CC1C(=O)O)C1CCC(F)(F)CC1)OC(C)(C)C.
What is the InChIKey of (4S)-1-[2-(4,4-difluorocyclohexyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]-4-methylpyrrolidine-2-carboxylic acid?
The InChIKey is WZHXNTKERCMFIQ-JQRITLKVSA-N. The full InChI is InChI=1S/C20H32F2N2O4/c1-12-10-15(18(26)27)24(11-12)17(25)16(23-13(2)28-19(3,4)5)14-6-8-20(21,22)9-7-14/h12,14-16,23H,2,6-11H2,1,3-5H3,(H,26,27)/t12-,15?,16?/m0/s1.
What are the key properties of (4S)-1-[2-(4,4-difluorocyclohexyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]-4-methylpyrrolidine-2-carboxylic acid?
(4S)-1-[2-(4,4-difluorocyclohexyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 402.48 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2-(4,4-difluorocyclohexyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 89058041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).